GENERAL INFO

Title: 000084724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 N 4 O 2 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: -1243.26849151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9526 -2.4382 -2.5205 6.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4710 -80.6701 -73.9749 8.3614 -13.6695 -0.5179

JOB |

Energies

Energy Value Units
SCF Done: -1243.26850453 Eh
Zero-point correction 0.079609 Eh
Thermal correction to Energy 0.091081 Eh
Thermal correction to Enthalpy 0.092025 Eh
Thermal correction to Gibbs Free Energy 0.041594 Eh
Sum of electronic and zero-point Energies -1243.188896 Eh
Sum of electronic and thermal Energies -1243.177423 Eh
Sum of electronic and thermal Enthalpies -1243.176479 Eh
Sum of electronic and thermal Free Energies -1243.226910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9183 1.7211 3.1099 6.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9904 -81.7275 -75.4950 -8.9765 10.8783 -2.0892

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