GENERAL INFO

Title: 000106216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86470
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: -818.949388438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0506 0.1994 0.0000 1.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9578 -68.8100 -75.5628 1.0834 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -818.949345383 Eh
Zero-point correction 0.185639 Eh
Thermal correction to Energy 0.197836 Eh
Thermal correction to Enthalpy 0.198780 Eh
Thermal correction to Gibbs Free Energy 0.146114 Eh
Sum of electronic and zero-point Energies -818.763706 Eh
Sum of electronic and thermal Energies -818.751509 Eh
Sum of electronic and thermal Enthalpies -818.750565 Eh
Sum of electronic and thermal Free Energies -818.803232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9993 0.3819 0.0000 1.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5906 -68.2854 -75.5619 1.0024 -0.0002 -0.0005

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