GENERAL INFO

Title: 000113978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87330
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: -760.072013858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0651 -1.3754 -1.7429 3.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3007 -65.3679 -64.7398 -3.4500 -1.3790 -3.0428

JOB |

Energies

Energy Value Units
SCF Done: -760.072035243 Eh
Zero-point correction 0.184151 Eh
Thermal correction to Energy 0.196292 Eh
Thermal correction to Enthalpy 0.197236 Eh
Thermal correction to Gibbs Free Energy 0.146233 Eh
Sum of electronic and zero-point Energies -759.887884 Eh
Sum of electronic and thermal Energies -759.875744 Eh
Sum of electronic and thermal Enthalpies -759.874799 Eh
Sum of electronic and thermal Free Energies -759.925802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2691 0.5946 1.9219 3.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8439 -61.8646 -68.3726 0.6805 -1.2773 -0.2281

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