GENERAL INFO

Title: 000262702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N2S3
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: -1459.07083226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7610 0.1403 0.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4693 -77.9576 -77.0793 -0.0001 0.0004 -0.0564

JOB |

Energies

Energy Value Units
SCF Done: -1459.07086918 Eh
Zero-point correction 0.097508 Eh
Thermal correction to Energy 0.108577 Eh
Thermal correction to Enthalpy 0.109522 Eh
Thermal correction to Gibbs Free Energy 0.059215 Eh
Sum of electronic and zero-point Energies -1458.973361 Eh
Sum of electronic and thermal Energies -1458.962292 Eh
Sum of electronic and thermal Enthalpies -1458.961347 Eh
Sum of electronic and thermal Free Energies -1459.011654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7740 0.0017 0.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4695 -77.5942 -77.0884 0.0000 0.0000 0.0029

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