GENERAL INFO

Title: 000169977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1555.84485902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -3.7204 0.0006 3.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1443 -132.7792 -136.0246 -0.0037 -8.5450 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1555.84483593 Eh
Zero-point correction 0.255445 Eh
Thermal correction to Energy 0.275153 Eh
Thermal correction to Enthalpy 0.276097 Eh
Thermal correction to Gibbs Free Energy 0.203470 Eh
Sum of electronic and zero-point Energies -1555.589391 Eh
Sum of electronic and thermal Energies -1555.569683 Eh
Sum of electronic and thermal Enthalpies -1555.568739 Eh
Sum of electronic and thermal Free Energies -1555.641366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.7204 0.0001 3.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2250 -130.1399 -132.9412 -0.0002 10.7498 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License