GENERAL INFO

Title: 000067255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 3 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: -1063.88605960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7001 2.8806 -1.3448 6.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4727 -79.3816 -102.5597 1.2383 9.3395 1.1911

JOB |

Energies

Energy Value Units
SCF Done: -1063.88602010 Eh
Zero-point correction 0.171097 Eh
Thermal correction to Energy 0.185299 Eh
Thermal correction to Enthalpy 0.186243 Eh
Thermal correction to Gibbs Free Energy 0.129970 Eh
Sum of electronic and zero-point Energies -1063.714923 Eh
Sum of electronic and thermal Energies -1063.700721 Eh
Sum of electronic and thermal Enthalpies -1063.699777 Eh
Sum of electronic and thermal Free Energies -1063.756050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8209 2.5918 1.4138 6.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3649 -79.4555 -102.9304 -2.7573 8.9298 -0.9845

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