GENERAL INFO

Title: 000255723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N4S
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: -814.140032692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4107 2.6631 -0.9943 3.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5415 -67.2993 -68.0796 1.7917 -0.1155 3.9955

JOB |

Energies

Energy Value Units
SCF Done: -814.140028740 Eh
Zero-point correction 0.178734 Eh
Thermal correction to Energy 0.191702 Eh
Thermal correction to Enthalpy 0.192646 Eh
Thermal correction to Gibbs Free Energy 0.137398 Eh
Sum of electronic and zero-point Energies -813.961295 Eh
Sum of electronic and thermal Energies -813.948327 Eh
Sum of electronic and thermal Enthalpies -813.947383 Eh
Sum of electronic and thermal Free Energies -814.002630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5458 1.4083 2.3300 3.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6279 -63.0971 -70.6800 -1.9224 -0.1843 -0.1463

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