GENERAL INFO

Title: 000214799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -874.729787072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0260 1.5454 0.7016 1.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6357 -71.9349 -70.2848 0.1261 0.9607 -4.9118

JOB |

Energies

Energy Value Units
SCF Done: -874.729763810 Eh
Zero-point correction 0.149418 Eh
Thermal correction to Energy 0.161613 Eh
Thermal correction to Enthalpy 0.162557 Eh
Thermal correction to Gibbs Free Energy 0.108609 Eh
Sum of electronic and zero-point Energies -874.580345 Eh
Sum of electronic and thermal Energies -874.568151 Eh
Sum of electronic and thermal Enthalpies -874.567207 Eh
Sum of electronic and thermal Free Energies -874.621154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2892 -1.5819 0.5430 1.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9224 -72.9726 -69.3514 1.1580 -1.7168 4.6025

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