GENERAL INFO

Title: 000237630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3OS
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: -792.414103163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1371 -6.0703 -0.0005 6.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4317 -58.6197 -62.9878 -11.0360 -0.0007 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -792.414105662 Eh
Zero-point correction 0.094639 Eh
Thermal correction to Energy 0.103165 Eh
Thermal correction to Enthalpy 0.104109 Eh
Thermal correction to Gibbs Free Energy 0.061305 Eh
Sum of electronic and zero-point Energies -792.319467 Eh
Sum of electronic and thermal Energies -792.310941 Eh
Sum of electronic and thermal Enthalpies -792.309996 Eh
Sum of electronic and thermal Free Energies -792.352801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9770 6.1244 0.0005 6.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7121 -58.5582 -62.9879 13.0908 0.0008 0.0002

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