GENERAL INFO

Title: 000222664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132474
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: -831.649105488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8403 7.8370 0.5647 8.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4455 -69.2425 -68.6708 -12.3784 -3.2011 0.1593

JOB |

Energies

Energy Value Units
SCF Done: -831.649126827 Eh
Zero-point correction 0.123397 Eh
Thermal correction to Energy 0.134100 Eh
Thermal correction to Enthalpy 0.135045 Eh
Thermal correction to Gibbs Free Energy 0.086655 Eh
Sum of electronic and zero-point Energies -831.525730 Eh
Sum of electronic and thermal Energies -831.515026 Eh
Sum of electronic and thermal Enthalpies -831.514082 Eh
Sum of electronic and thermal Free Energies -831.562472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5184 -7.9255 -0.0776 8.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2173 -71.9724 -69.0229 15.4674 0.6586 0.4556

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