GENERAL INFO

Title: 000007370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -835.295234437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4395 0.0018 2.8966 4.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7425 -64.1376 -70.4777 0.0038 11.3935 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -835.295245938 Eh
Zero-point correction 0.121029 Eh
Thermal correction to Energy 0.131235 Eh
Thermal correction to Enthalpy 0.132179 Eh
Thermal correction to Gibbs Free Energy 0.084677 Eh
Sum of electronic and zero-point Energies -835.174216 Eh
Sum of electronic and thermal Energies -835.164011 Eh
Sum of electronic and thermal Enthalpies -835.163067 Eh
Sum of electronic and thermal Free Energies -835.210569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3164 0.0001 3.0366 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8759 -64.1377 -71.6145 -0.0001 10.1363 0.0002

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