GENERAL INFO

Title: 000015689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11247
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: -625.099084038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4771 -0.3818 -0.3239 0.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5270 -48.2382 -45.3440 -1.4361 -0.4114 0.8415

JOB |

Energies

Energy Value Units
SCF Done: -625.099084997 Eh
Zero-point correction 0.093489 Eh
Thermal correction to Energy 0.099710 Eh
Thermal correction to Enthalpy 0.100654 Eh
Thermal correction to Gibbs Free Energy 0.063591 Eh
Sum of electronic and zero-point Energies -625.005596 Eh
Sum of electronic and thermal Energies -624.999375 Eh
Sum of electronic and thermal Enthalpies -624.998431 Eh
Sum of electronic and thermal Free Energies -625.035494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4654 -0.3917 0.3292 0.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5887 -48.3832 -45.3301 1.7416 -0.5408 -0.7675

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