GENERAL INFO

Title: 000224368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2OS
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: -777.573014965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2099 -3.9482 0.0008 5.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4887 -70.1965 -60.8549 3.1024 0.0071 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -777.573010556 Eh
Zero-point correction 0.129497 Eh
Thermal correction to Energy 0.139056 Eh
Thermal correction to Enthalpy 0.140000 Eh
Thermal correction to Gibbs Free Energy 0.095271 Eh
Sum of electronic and zero-point Energies -777.443513 Eh
Sum of electronic and thermal Energies -777.433955 Eh
Sum of electronic and thermal Enthalpies -777.433011 Eh
Sum of electronic and thermal Free Energies -777.477740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3782 -3.8051 0.0002 5.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2149 -71.7262 -60.8547 5.2992 0.0020 -0.0003

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