GENERAL INFO

Title: 000239954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4S2
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: -1249.02716714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5796 -2.4553 0.2482 2.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0234 -86.3048 -87.4899 -7.5571 -0.8038 0.4677

JOB |

Energies

Energy Value Units
SCF Done: -1249.02714503 Eh
Zero-point correction 0.163658 Eh
Thermal correction to Energy 0.177266 Eh
Thermal correction to Enthalpy 0.178210 Eh
Thermal correction to Gibbs Free Energy 0.122776 Eh
Sum of electronic and zero-point Energies -1248.863487 Eh
Sum of electronic and thermal Energies -1248.849879 Eh
Sum of electronic and thermal Enthalpies -1248.848935 Eh
Sum of electronic and thermal Free Energies -1248.904369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6291 1.2936 0.0499 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1085 -74.8895 -87.4965 -12.2859 0.3556 -0.1900

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