GENERAL INFO

Title: 000244521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3OS
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: -831.656453424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3076 5.4950 -1.1113 8.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2561 -54.1200 -67.5147 5.9935 5.9013 0.4598

JOB |

Energies

Energy Value Units
SCF Done: -831.656452090 Eh
Zero-point correction 0.124103 Eh
Thermal correction to Energy 0.134295 Eh
Thermal correction to Enthalpy 0.135239 Eh
Thermal correction to Gibbs Free Energy 0.088010 Eh
Sum of electronic and zero-point Energies -831.532349 Eh
Sum of electronic and thermal Energies -831.522157 Eh
Sum of electronic and thermal Enthalpies -831.521213 Eh
Sum of electronic and thermal Free Energies -831.568442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9877 5.8289 1.1774 8.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6215 -55.3193 -67.3374 -9.5325 5.4923 -0.1845

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