GENERAL INFO

Title: 000141128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 1 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: -853.639561092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4698 6.3468 -0.1093 9.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9408 -82.7212 -71.5055 -0.2155 -0.3824 0.6677

JOB |

Energies

Energy Value Units
SCF Done: -853.639556479 Eh
Zero-point correction 0.142032 Eh
Thermal correction to Energy 0.151971 Eh
Thermal correction to Enthalpy 0.152915 Eh
Thermal correction to Gibbs Free Energy 0.106577 Eh
Sum of electronic and zero-point Energies -853.497524 Eh
Sum of electronic and thermal Energies -853.487585 Eh
Sum of electronic and thermal Enthalpies -853.486641 Eh
Sum of electronic and thermal Free Energies -853.532979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3682 -8.9599 0.0447 9.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1339 -73.8389 -71.5032 -6.0497 0.6872 0.0299

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