GENERAL INFO

Title: 000085243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 2 S 1
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: -949.640424484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7542 -4.7205 0.4705 4.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5097 -89.0129 -83.5907 -2.0229 0.9576 0.2912

JOB |

Energies

Energy Value Units
SCF Done: -949.640418274 Eh
Zero-point correction 0.140350 Eh
Thermal correction to Energy 0.152756 Eh
Thermal correction to Enthalpy 0.153700 Eh
Thermal correction to Gibbs Free Energy 0.099247 Eh
Sum of electronic and zero-point Energies -949.500069 Eh
Sum of electronic and thermal Energies -949.487662 Eh
Sum of electronic and thermal Enthalpies -949.486718 Eh
Sum of electronic and thermal Free Energies -949.541171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4939 -1.6965 -0.0403 4.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6262 -65.8019 -83.6200 -5.4418 -0.1183 -0.1188

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