GENERAL INFO

Title: 000028520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -910.304155635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6080 2.0948 0.0010 5.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8124 -71.0033 -78.2830 -6.9926 -0.0044 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -910.304150665 Eh
Zero-point correction 0.113496 Eh
Thermal correction to Energy 0.122786 Eh
Thermal correction to Enthalpy 0.123730 Eh
Thermal correction to Gibbs Free Energy 0.078182 Eh
Sum of electronic and zero-point Energies -910.190654 Eh
Sum of electronic and thermal Energies -910.181364 Eh
Sum of electronic and thermal Enthalpies -910.180420 Eh
Sum of electronic and thermal Free Energies -910.225969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6976 1.8852 0.0010 5.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2285 -71.1976 -78.2832 -7.5791 -0.0045 -0.0026

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