GENERAL INFO

Title: 000214870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N3OS
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: -793.556394278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8697 2.4583 0.1421 4.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9256 -61.2312 -58.2865 7.2547 1.4055 -0.1572

JOB |

Energies

Energy Value Units
SCF Done: -793.556404707 Eh
Zero-point correction 0.117461 Eh
Thermal correction to Energy 0.126636 Eh
Thermal correction to Enthalpy 0.127581 Eh
Thermal correction to Gibbs Free Energy 0.082288 Eh
Sum of electronic and zero-point Energies -793.438944 Eh
Sum of electronic and thermal Energies -793.429768 Eh
Sum of electronic and thermal Enthalpies -793.428824 Eh
Sum of electronic and thermal Free Energies -793.474117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7627 2.6215 -0.0891 4.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5568 -63.1020 -58.3242 8.4959 0.4207 0.2026

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