GENERAL INFO

Title: 000253150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4S
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: -773.660101947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5815 -2.1300 0.9529 2.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7305 -62.6264 -61.2139 0.3244 0.8620 1.3314

JOB |

Energies

Energy Value Units
SCF Done: -773.660100675 Eh
Zero-point correction 0.129513 Eh
Thermal correction to Energy 0.139676 Eh
Thermal correction to Enthalpy 0.140620 Eh
Thermal correction to Gibbs Free Energy 0.093444 Eh
Sum of electronic and zero-point Energies -773.530588 Eh
Sum of electronic and thermal Energies -773.520425 Eh
Sum of electronic and thermal Enthalpies -773.519480 Eh
Sum of electronic and thermal Free Energies -773.566657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5118 -2.3489 -0.0649 2.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6477 -65.0146 -60.4861 0.1627 0.6645 0.2152

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