GENERAL INFO

Title: 000232942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4S3
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: -1953.82690597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1600 3.7788 0.4479 3.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6976 -130.7638 -145.3534 2.9893 0.0710 -3.8034

JOB |

Energies

Energy Value Units
SCF Done: -1953.82694845 Eh
Zero-point correction 0.255058 Eh
Thermal correction to Energy 0.276589 Eh
Thermal correction to Enthalpy 0.277533 Eh
Thermal correction to Gibbs Free Energy 0.201973 Eh
Sum of electronic and zero-point Energies -1953.571891 Eh
Sum of electronic and thermal Energies -1953.550360 Eh
Sum of electronic and thermal Enthalpies -1953.549415 Eh
Sum of electronic and thermal Free Energies -1953.624976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 2.9103 -0.2360 3.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1370 -128.0184 -145.0159 -0.9551 2.7218 2.8928

Report data Creative Commons License
This HTML file Creative Commons License