GENERAL INFO

Title: tolpyralate_CONF934_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377500
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H28N2O9S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2002.30979633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4338 7.8236 -3.9827 9.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2811 -196.1147 -227.1727 30.8640 39.9427 -6.1664

JOB |

Energies

Energy Value Units
SCF Done: -2002.30979633 Eh
Zero-point correction 0.483622 Eh
Thermal correction to Energy 0.518476 Eh
Thermal correction to Enthalpy 0.519420 Eh
Thermal correction to Gibbs Free Energy 0.414774 Eh
Sum of electronic and zero-point Energies -2001.826175 Eh
Sum of electronic and thermal Energies -2001.791320 Eh
Sum of electronic and thermal Enthalpies -2001.790376 Eh
Sum of electronic and thermal Free Energies -2001.895022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4338 7.8236 -3.9827 9.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2811 -196.1147 -227.1727 30.8640 39.9427 -6.1664

JOB |

Energies

Energy Value Units
SCF Done: -2002.30979633 Eh

Energy Value Units
HF -2002.3097963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4338 7.8236 -3.9827 9.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2811 -196.1147 -227.1727 30.8640 39.9427 -6.1664

JOB |

Energies

Energy Value Units
SCF Done: -2002.30979633 Eh

Energy Value Units
HF -2002.3097963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4338 7.8236 -3.9827 9.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2811 -196.1147 -227.1727 30.8640 39.9427 -6.1664

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2002.46451050 Eh

Energy Value Units
HF -2002.4645105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2296 7.7029 -4.2969 9.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0598 -195.6482 -225.6025 29.3767 39.8204 -5.6765

Report data Creative Commons License
This HTML file Creative Commons License