GENERAL INFO

Title: 000127649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 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: -818.941499511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4850 1.9850 -1.1422 2.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9944 -73.1134 -76.2564 -1.2023 3.0367 0.4524

JOB |

Energies

Energy Value Units
SCF Done: -818.941539338 Eh
Zero-point correction 0.189406 Eh
Thermal correction to Energy 0.199886 Eh
Thermal correction to Enthalpy 0.200831 Eh
Thermal correction to Gibbs Free Energy 0.153261 Eh
Sum of electronic and zero-point Energies -818.752133 Eh
Sum of electronic and thermal Energies -818.741653 Eh
Sum of electronic and thermal Enthalpies -818.740709 Eh
Sum of electronic and thermal Free Energies -818.788279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3315 2.1113 1.1033 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7357 -73.2034 -76.3401 1.9771 3.1589 -0.4356

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