GENERAL INFO

Title: 000007181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 2 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: -1552.52846069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0368 5.6201 1.1401 6.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2816 -118.5816 -121.4915 23.2755 -4.8033 -7.4249

JOB |

Energies

Energy Value Units
SCF Done: -1552.52847502 Eh
Zero-point correction 0.214685 Eh
Thermal correction to Energy 0.233662 Eh
Thermal correction to Enthalpy 0.234606 Eh
Thermal correction to Gibbs Free Energy 0.164937 Eh
Sum of electronic and zero-point Energies -1552.313790 Eh
Sum of electronic and thermal Energies -1552.294813 Eh
Sum of electronic and thermal Enthalpies -1552.293869 Eh
Sum of electronic and thermal Free Energies -1552.363538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4933 -4.6270 -3.0671 6.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6986 -119.8898 -126.8216 -18.7904 -5.0276 -5.5942

Report data Creative Commons License
This HTML file Creative Commons License