GENERAL INFO

Title: 000281316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N5OS
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: -902.915205582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1540 1.0800 -0.1371 5.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1715 -64.9104 -70.3782 5.5526 -2.1436 -2.9801

JOB |

Energies

Energy Value Units
SCF Done: -902.915190084 Eh
Zero-point correction 0.128087 Eh
Thermal correction to Energy 0.139060 Eh
Thermal correction to Enthalpy 0.140004 Eh
Thermal correction to Gibbs Free Energy 0.090469 Eh
Sum of electronic and zero-point Energies -902.787103 Eh
Sum of electronic and thermal Energies -902.776130 Eh
Sum of electronic and thermal Enthalpies -902.775186 Eh
Sum of electronic and thermal Free Energies -902.824721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2533 0.3838 -0.0575 5.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5138 -68.7392 -71.0575 -10.5265 0.9806 -1.6835

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