GENERAL INFO

Title: 000268899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO2S
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: -873.519540971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1406 4.3830 -0.0661 6.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7254 -67.2540 -73.0673 6.1773 -0.1218 -0.0734

JOB |

Energies

Energy Value Units
SCF Done: -873.519543771 Eh
Zero-point correction 0.127502 Eh
Thermal correction to Energy 0.137820 Eh
Thermal correction to Enthalpy 0.138764 Eh
Thermal correction to Gibbs Free Energy 0.090675 Eh
Sum of electronic and zero-point Energies -873.392042 Eh
Sum of electronic and thermal Energies -873.381724 Eh
Sum of electronic and thermal Enthalpies -873.380780 Eh
Sum of electronic and thermal Free Energies -873.428868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1696 -4.3493 -0.0036 6.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3670 -68.8923 -73.0681 5.4716 0.0029 -0.0061

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