GENERAL INFO

Title: 000273256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170665
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: -1229.59768191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7037 0.6662 0.0377 3.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9099 -72.3698 -79.7286 15.0096 -0.1772 -0.7779

JOB |

Energies

Energy Value Units
SCF Done: -1229.59767061 Eh
Zero-point correction 0.123274 Eh
Thermal correction to Energy 0.135459 Eh
Thermal correction to Enthalpy 0.136403 Eh
Thermal correction to Gibbs Free Energy 0.083707 Eh
Sum of electronic and zero-point Energies -1229.474396 Eh
Sum of electronic and thermal Energies -1229.462211 Eh
Sum of electronic and thermal Enthalpies -1229.461267 Eh
Sum of electronic and thermal Free Energies -1229.513963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5584 -1.2253 0.0112 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6100 -77.9792 -79.7657 -17.1697 -0.0216 0.0017

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