GENERAL INFO

Title: 000286918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO5S
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: -1290.18363443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7259 1.4208 -0.6247 4.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6577 -124.7027 -113.6466 12.9567 -6.9742 9.6911

JOB |

Energies

Energy Value Units
SCF Done: -1290.18368790 Eh
Zero-point correction 0.188697 Eh
Thermal correction to Energy 0.206205 Eh
Thermal correction to Enthalpy 0.207149 Eh
Thermal correction to Gibbs Free Energy 0.139140 Eh
Sum of electronic and zero-point Energies -1289.994991 Eh
Sum of electronic and thermal Energies -1289.977483 Eh
Sum of electronic and thermal Enthalpies -1289.976539 Eh
Sum of electronic and thermal Free Energies -1290.044548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6854 -0.3645 -1.6043 4.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5398 -108.7038 -128.5074 3.1859 15.0112 -3.6844

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