GENERAL INFO

Title: 000066458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1591.77984581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6115 0.9731 5.3051 5.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6436 -126.3352 -136.2531 2.8058 -18.1402 -5.2044

JOB |

Energies

Energy Value Units
SCF Done: -1591.77981647 Eh
Zero-point correction 0.242059 Eh
Thermal correction to Energy 0.262529 Eh
Thermal correction to Enthalpy 0.263474 Eh
Thermal correction to Gibbs Free Energy 0.189632 Eh
Sum of electronic and zero-point Energies -1591.537757 Eh
Sum of electronic and thermal Energies -1591.517287 Eh
Sum of electronic and thermal Enthalpies -1591.516343 Eh
Sum of electronic and thermal Free Energies -1591.590184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5103 4.4705 -3.1026 5.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5886 -124.2503 -133.7788 -20.9546 5.2360 6.2940

Report data Creative Commons License
This HTML file Creative Commons License