GENERAL INFO

Title: 000128115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 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: -1480.85088498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3051 -0.6678 0.0733 5.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9746 -124.8868 -125.1527 -1.5793 6.2811 5.7508

JOB |

Energies

Energy Value Units
SCF Done: -1480.85088360 Eh
Zero-point correction 0.263080 Eh
Thermal correction to Energy 0.283256 Eh
Thermal correction to Enthalpy 0.284200 Eh
Thermal correction to Gibbs Free Energy 0.208332 Eh
Sum of electronic and zero-point Energies -1480.587803 Eh
Sum of electronic and thermal Energies -1480.567628 Eh
Sum of electronic and thermal Enthalpies -1480.566683 Eh
Sum of electronic and thermal Free Energies -1480.642551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3172 -0.2903 -0.4809 5.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6332 -122.1829 -127.3430 -5.5569 -2.2605 -5.4317

Report data Creative Commons License
This HTML file Creative Commons License