GENERAL INFO

Title: 000282030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3OS2
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: -1229.65381656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5170 -0.9011 0.0022 1.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9096 -61.3476 -83.0517 -10.6506 -0.0040 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1229.65381313 Eh
Zero-point correction 0.125313 Eh
Thermal correction to Energy 0.137341 Eh
Thermal correction to Enthalpy 0.138285 Eh
Thermal correction to Gibbs Free Energy 0.086627 Eh
Sum of electronic and zero-point Energies -1229.528501 Eh
Sum of electronic and thermal Energies -1229.516472 Eh
Sum of electronic and thermal Enthalpies -1229.515528 Eh
Sum of electronic and thermal Free Energies -1229.567186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5113 0.9105 0.0026 1.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1356 -60.9080 -83.0516 -10.4549 0.0092 0.0014

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