GENERAL INFO

Title: 000004070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 3 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: -681.576160487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3107 2.2919 0.1931 5.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2232 -43.5095 -53.7155 5.5635 -4.3844 1.1583

JOB |

Energies

Energy Value Units
SCF Done: -681.576169012 Eh
Zero-point correction 0.128544 Eh
Thermal correction to Energy 0.137521 Eh
Thermal correction to Enthalpy 0.138466 Eh
Thermal correction to Gibbs Free Energy 0.094341 Eh
Sum of electronic and zero-point Energies -681.447625 Eh
Sum of electronic and thermal Energies -681.438648 Eh
Sum of electronic and thermal Enthalpies -681.437703 Eh
Sum of electronic and thermal Free Energies -681.481828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5244 1.7088 -0.2337 5.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3853 -42.0622 -53.6562 -3.5326 -4.3844 -0.4715

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