GENERAL INFO

Title: 000277292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6NO2S
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -834.824407698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3368 0.4868 -1.9492 13.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8699 -74.7576 -74.0525 0.1017 -12.2608 0.6394

JOB |

Energies

Energy Value Units
SCF Done: -834.824402054 Eh
Zero-point correction 0.109050 Eh
Thermal correction to Energy 0.119193 Eh
Thermal correction to Enthalpy 0.120137 Eh
Thermal correction to Gibbs Free Energy 0.072892 Eh
Sum of electronic and zero-point Energies -834.715352 Eh
Sum of electronic and thermal Energies -834.705209 Eh
Sum of electronic and thermal Enthalpies -834.704265 Eh
Sum of electronic and thermal Free Energies -834.751510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0144 -0.0011 -1.8495 12.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0548 -74.8061 -73.7102 0.0096 11.7233 0.0192

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