GENERAL INFO

Title: 000020778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 7 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: -1053.64627938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4430 1.9279 0.0060 1.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7002 -88.8226 -95.9786 17.2848 0.3602 -1.7277

JOB |

Energies

Energy Value Units
SCF Done: -1053.64630281 Eh
Zero-point correction 0.192406 Eh
Thermal correction to Energy 0.206895 Eh
Thermal correction to Enthalpy 0.207839 Eh
Thermal correction to Gibbs Free Energy 0.150477 Eh
Sum of electronic and zero-point Energies -1053.453897 Eh
Sum of electronic and thermal Energies -1053.439408 Eh
Sum of electronic and thermal Enthalpies -1053.438464 Eh
Sum of electronic and thermal Free Energies -1053.495826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6840 1.8552 0.0448 1.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9595 -85.4608 -95.9571 -15.5224 -0.2139 -0.6848

Report data Creative Commons License
This HTML file Creative Commons License