GENERAL INFO

Title: 000243576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5NO2S
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: -834.185344853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1554 -2.8050 -0.0047 5.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2257 -63.3477 -67.4194 1.4007 -0.0037 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -834.185329112 Eh
Zero-point correction 0.098193 Eh
Thermal correction to Energy 0.107248 Eh
Thermal correction to Enthalpy 0.108192 Eh
Thermal correction to Gibbs Free Energy 0.063020 Eh
Sum of electronic and zero-point Energies -834.087136 Eh
Sum of electronic and thermal Energies -834.078082 Eh
Sum of electronic and thermal Enthalpies -834.077137 Eh
Sum of electronic and thermal Free Energies -834.122309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6042 3.6397 0.0025 5.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8143 -61.9502 -67.4190 -0.2118 0.0059 -0.0027

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