GENERAL INFO

Title: 000113658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 3 S 1
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: -760.053454731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4507 1.0814 0.1948 1.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2143 -56.9892 -69.9254 -5.0525 0.0972 1.5040

JOB |

Energies

Energy Value Units
SCF Done: -760.053420104 Eh
Zero-point correction 0.184652 Eh
Thermal correction to Energy 0.197635 Eh
Thermal correction to Enthalpy 0.198579 Eh
Thermal correction to Gibbs Free Energy 0.144272 Eh
Sum of electronic and zero-point Energies -759.868768 Eh
Sum of electronic and thermal Energies -759.855785 Eh
Sum of electronic and thermal Enthalpies -759.854841 Eh
Sum of electronic and thermal Free Energies -759.909148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3200 -1.0849 0.6269 1.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3963 -61.1829 -67.3604 -4.1324 1.4914 -4.9454

Report data Creative Commons License
This HTML file Creative Commons License