GENERAL INFO

Title: 000061945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -740.431490101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4419 0.7880 1.7765 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2032 -57.5718 -65.5092 -9.0206 -3.3018 0.1921

JOB |

Energies

Energy Value Units
SCF Done: -740.431526427 Eh
Zero-point correction 0.129300 Eh
Thermal correction to Energy 0.138156 Eh
Thermal correction to Enthalpy 0.139100 Eh
Thermal correction to Gibbs Free Energy 0.093831 Eh
Sum of electronic and zero-point Energies -740.302226 Eh
Sum of electronic and thermal Energies -740.293370 Eh
Sum of electronic and thermal Enthalpies -740.292426 Eh
Sum of electronic and thermal Free Energies -740.337695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2762 0.9919 1.7062 1.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5255 -56.7312 -64.8275 -8.8044 -1.9026 0.3584

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