GENERAL INFO

Title: 000278092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N4S2
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: -1132.39752400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9126 3.6115 0.4471 4.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5024 -67.0286 -68.1502 9.1756 -0.0114 -0.9569

JOB |

Energies

Energy Value Units
SCF Done: -1132.39750396 Eh
Zero-point correction 0.102760 Eh
Thermal correction to Energy 0.113240 Eh
Thermal correction to Enthalpy 0.114184 Eh
Thermal correction to Gibbs Free Energy 0.065557 Eh
Sum of electronic and zero-point Energies -1132.294744 Eh
Sum of electronic and thermal Energies -1132.284264 Eh
Sum of electronic and thermal Enthalpies -1132.283320 Eh
Sum of electronic and thermal Free Energies -1132.331947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2700 4.0704 0.0260 4.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1779 -68.9244 -68.1230 7.8634 0.0651 0.0483

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