GENERAL INFO

Title: 000075687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -664.319221404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3482 -0.7591 0.8526 1.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3371 -53.0112 -50.5150 7.2869 0.2430 -1.1253

JOB |

Energies

Energy Value Units
SCF Done: -664.319239949 Eh
Zero-point correction 0.118033 Eh
Thermal correction to Energy 0.126903 Eh
Thermal correction to Enthalpy 0.127847 Eh
Thermal correction to Gibbs Free Energy 0.083401 Eh
Sum of electronic and zero-point Energies -664.201207 Eh
Sum of electronic and thermal Energies -664.192337 Eh
Sum of electronic and thermal Enthalpies -664.191393 Eh
Sum of electronic and thermal Free Energies -664.235839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3095 -1.0623 0.4472 1.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9785 -53.3789 -52.2343 5.5247 1.9448 -2.1817

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