GENERAL INFO

Title: 000002039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477
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: -681.566176651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0993 -1.3418 0.7127 2.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3947 -50.8953 -53.5657 -7.5755 -1.5683 3.3825

JOB |

Energies

Energy Value Units
SCF Done: -681.566151106 Eh
Zero-point correction 0.129737 Eh
Thermal correction to Energy 0.138735 Eh
Thermal correction to Enthalpy 0.139679 Eh
Thermal correction to Gibbs Free Energy 0.095542 Eh
Sum of electronic and zero-point Energies -681.436415 Eh
Sum of electronic and thermal Energies -681.427416 Eh
Sum of electronic and thermal Enthalpies -681.426472 Eh
Sum of electronic and thermal Free Energies -681.470609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0106 -1.6238 -0.1872 2.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1309 -54.1049 -52.2210 6.3277 -2.4137 -2.7780

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