GENERAL INFO

Title: 000238382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3N5OS
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: -900.534700853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8344 7.9640 0.0000 8.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6769 -77.1909 -70.4037 0.0230 -0.0023 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -900.534702383 Eh
Zero-point correction 0.084407 Eh
Thermal correction to Energy 0.093326 Eh
Thermal correction to Enthalpy 0.094270 Eh
Thermal correction to Gibbs Free Energy 0.050107 Eh
Sum of electronic and zero-point Energies -900.450296 Eh
Sum of electronic and thermal Energies -900.441377 Eh
Sum of electronic and thermal Enthalpies -900.440432 Eh
Sum of electronic and thermal Free Energies -900.484595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3533 -7.8926 0.0000 8.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5423 -78.2171 -70.4033 -3.9820 0.0025 0.0041

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