GENERAL INFO

Title: 000248036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2S2
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: -1062.19223348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3056 1.6434 -0.4292 2.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1346 -65.0117 -61.6748 3.8995 2.6715 0.2970

JOB |

Energies

Energy Value Units
SCF Done: -1062.19223078 Eh
Zero-point correction 0.118222 Eh
Thermal correction to Energy 0.128117 Eh
Thermal correction to Enthalpy 0.129061 Eh
Thermal correction to Gibbs Free Energy 0.080850 Eh
Sum of electronic and zero-point Energies -1062.074009 Eh
Sum of electronic and thermal Energies -1062.064114 Eh
Sum of electronic and thermal Enthalpies -1062.063170 Eh
Sum of electronic and thermal Free Energies -1062.111381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5202 1.4620 0.3781 2.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1847 -63.0705 -62.7264 3.5287 3.5342 -0.8132

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