GENERAL INFO

Title: 000086030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -625.075377276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7227 1.7550 -1.4114 2.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5066 -43.6088 -44.4547 -2.9008 2.3725 0.2082

JOB |

Energies

Energy Value Units
SCF Done: -625.075393012 Eh
Zero-point correction 0.092910 Eh
Thermal correction to Energy 0.099271 Eh
Thermal correction to Enthalpy 0.100215 Eh
Thermal correction to Gibbs Free Energy 0.062851 Eh
Sum of electronic and zero-point Energies -624.982483 Eh
Sum of electronic and thermal Energies -624.976122 Eh
Sum of electronic and thermal Enthalpies -624.975178 Eh
Sum of electronic and thermal Free Energies -625.012542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1012 1.5427 1.1160 2.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7807 -41.1888 -44.2117 3.5704 1.5530 0.4620

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