GENERAL INFO

Title: 000259225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3S
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: -756.501593422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5810 1.1865 0.0868 3.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3764 -61.5757 -62.3109 3.8057 3.5751 1.9722

JOB |

Energies

Energy Value Units
SCF Done: -756.501603725 Eh
Zero-point correction 0.119810 Eh
Thermal correction to Energy 0.128870 Eh
Thermal correction to Enthalpy 0.129815 Eh
Thermal correction to Gibbs Free Energy 0.085453 Eh
Sum of electronic and zero-point Energies -756.381793 Eh
Sum of electronic and thermal Energies -756.372733 Eh
Sum of electronic and thermal Enthalpies -756.371789 Eh
Sum of electronic and thermal Free Energies -756.416151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6218 1.0590 -0.0129 3.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0522 -59.1358 -63.7496 -3.5698 -0.0655 0.0257

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