GENERAL INFO

Title: 000095586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -834.160070381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0371 -1.3771 -0.0097 7.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6696 -62.1388 -67.3769 -0.3139 0.0494 0.0261

JOB |

Energies

Energy Value Units
SCF Done: -834.160077194 Eh
Zero-point correction 0.099606 Eh
Thermal correction to Energy 0.108589 Eh
Thermal correction to Enthalpy 0.109533 Eh
Thermal correction to Gibbs Free Energy 0.064229 Eh
Sum of electronic and zero-point Energies -834.060471 Eh
Sum of electronic and thermal Energies -834.051489 Eh
Sum of electronic and thermal Enthalpies -834.050544 Eh
Sum of electronic and thermal Free Energies -834.095849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9424 1.7945 -0.0114 7.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9224 -61.6259 -67.3772 -0.2781 -0.0566 -0.0196

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