GENERAL INFO

Title: asulam_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293587
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10N2O4S
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: -1119.67560438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2335 3.9689 -0.4693 7.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2216 -96.3875 -97.8901 -0.9657 2.9420 11.7942

JOB |

Energies

Energy Value Units
SCF Done: -1119.67560438 Eh
Zero-point correction 0.186186 Eh
Thermal correction to Energy 0.201169 Eh
Thermal correction to Enthalpy 0.202114 Eh
Thermal correction to Gibbs Free Energy 0.142734 Eh
Sum of electronic and zero-point Energies -1119.489419 Eh
Sum of electronic and thermal Energies -1119.474435 Eh
Sum of electronic and thermal Enthalpies -1119.473491 Eh
Sum of electronic and thermal Free Energies -1119.532870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2335 3.9689 -0.4693 7.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2216 -96.3875 -97.8901 -0.9657 2.9420 11.7942

JOB |

Energies

Energy Value Units
SCF Done: -1119.67560438 Eh

Energy Value Units
HF -1119.6756044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2335 3.9689 -0.4693 7.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2216 -96.3875 -97.8901 -0.9657 2.9420 11.7942

JOB |

Energies

Energy Value Units
SCF Done: -1119.67560438 Eh

Energy Value Units
HF -1119.6756044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2335 3.9689 -0.4693 7.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2216 -96.3875 -97.8901 -0.9657 2.9420 11.7942

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1119.77987043 Eh

Energy Value Units
HF -1119.7798704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1840 3.8045 -0.4262 7.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0659 -95.6738 -97.1476 -1.3426 3.0893 11.4597

Report data Creative Commons License
This HTML file Creative Commons License