GENERAL INFO

Title: 000066907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -912.787805344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1461 -1.7667 3.1711 5.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1207 -73.7971 -82.3018 -2.5131 3.8118 6.8863

JOB |

Energies

Energy Value Units
SCF Done: -912.787802920 Eh
Zero-point correction 0.156562 Eh
Thermal correction to Energy 0.168937 Eh
Thermal correction to Enthalpy 0.169881 Eh
Thermal correction to Gibbs Free Energy 0.114830 Eh
Sum of electronic and zero-point Energies -912.631241 Eh
Sum of electronic and thermal Energies -912.618866 Eh
Sum of electronic and thermal Enthalpies -912.617922 Eh
Sum of electronic and thermal Free Energies -912.672972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2121 3.4831 -0.7024 5.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7490 -84.8419 -70.5979 4.1577 -0.6424 3.0755

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