GENERAL INFO

Title: 000229524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4N2OS
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: -699.032606804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6063 1.6686 -0.0008 2.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2018 -49.8195 -51.7601 9.0739 0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -699.032605907 Eh
Zero-point correction 0.073631 Eh
Thermal correction to Energy 0.080558 Eh
Thermal correction to Enthalpy 0.081503 Eh
Thermal correction to Gibbs Free Energy 0.042882 Eh
Sum of electronic and zero-point Energies -698.958974 Eh
Sum of electronic and thermal Energies -698.952047 Eh
Sum of electronic and thermal Enthalpies -698.951103 Eh
Sum of electronic and thermal Free Energies -698.989724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7559 1.5098 0.0008 2.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6578 -48.6378 -51.7602 -11.4982 0.0007 0.0002

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