GENERAL INFO

Title: tolpyralate_CONF740_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377509
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

JOB |

Energies

Energy Value Units
SCF Done: -2002.27045754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1909 3.1859 -3.4130 4.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7553 -205.2786 -217.3763 24.5412 14.5979 -10.5686

JOB |

Energies

Energy Value Units
SCF Done: -2002.27045754 Eh
Zero-point correction 0.484854 Eh
Thermal correction to Energy 0.519776 Eh
Thermal correction to Enthalpy 0.520720 Eh
Thermal correction to Gibbs Free Energy 0.415171 Eh
Sum of electronic and zero-point Energies -2001.785603 Eh
Sum of electronic and thermal Energies -2001.750682 Eh
Sum of electronic and thermal Enthalpies -2001.749737 Eh
Sum of electronic and thermal Free Energies -2001.855286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1909 3.1859 -3.4130 4.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7553 -205.2786 -217.3763 24.5412 14.5979 -10.5686

JOB |

Energies

Energy Value Units
SCF Done: -2002.27045754 Eh

Energy Value Units
HF -2002.2704575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1909 3.1859 -3.4130 4.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7553 -205.2786 -217.3763 24.5412 14.5979 -10.5686

JOB |

Energies

Energy Value Units
SCF Done: -2002.27045754 Eh

Energy Value Units
HF -2002.2704575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1909 3.1859 -3.4130 4.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7553 -205.2786 -217.3763 24.5412 14.5979 -10.5686

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2002.43043863 Eh

Energy Value Units
HF -2002.4304386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1734 3.1051 -3.5271 4.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9813 -204.2787 -216.0933 23.4172 14.9031 -9.9573

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