GENERAL INFO

Title: 000059225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 3 S 2
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: -1312.62448862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0347 -3.4968 0.3749 4.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5225 -83.8302 -104.5803 3.7181 -2.0872 3.1269

JOB |

Energies

Energy Value Units
SCF Done: -1312.62449781 Eh
Zero-point correction 0.252418 Eh
Thermal correction to Energy 0.270633 Eh
Thermal correction to Enthalpy 0.271578 Eh
Thermal correction to Gibbs Free Energy 0.204404 Eh
Sum of electronic and zero-point Energies -1312.372080 Eh
Sum of electronic and thermal Energies -1312.353864 Eh
Sum of electronic and thermal Enthalpies -1312.352920 Eh
Sum of electronic and thermal Free Energies -1312.420094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8975 3.5444 0.5888 4.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5479 -83.9368 -104.6860 4.2203 2.4097 -2.4324

Report data Creative Commons License
This HTML file Creative Commons License