GENERAL INFO

Title: 000081371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 4 S 2
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: -1172.89184189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2967 0.2958 -0.0427 3.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7740 -79.2440 -74.2880 -12.4748 -12.9633 1.2303

JOB |

Energies

Energy Value Units
SCF Done: -1172.89182394 Eh
Zero-point correction 0.152283 Eh
Thermal correction to Energy 0.165527 Eh
Thermal correction to Enthalpy 0.166471 Eh
Thermal correction to Gibbs Free Energy 0.109320 Eh
Sum of electronic and zero-point Energies -1172.739541 Eh
Sum of electronic and thermal Energies -1172.726297 Eh
Sum of electronic and thermal Enthalpies -1172.725353 Eh
Sum of electronic and thermal Free Energies -1172.782504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3093 0.0143 0.0541 3.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8109 -75.1424 -79.9242 -17.0677 1.5869 3.0960

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