GENERAL INFO

Title: 000005338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 2 S 1
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: -1306.80216775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1823 7.8704 1.1685 8.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6095 -115.6592 -129.6081 21.6863 9.6251 -14.1489

JOB |

Energies

Energy Value Units
SCF Done: -1306.80213180 Eh
Zero-point correction 0.239161 Eh
Thermal correction to Energy 0.257684 Eh
Thermal correction to Enthalpy 0.258628 Eh
Thermal correction to Gibbs Free Energy 0.190911 Eh
Sum of electronic and zero-point Energies -1306.562971 Eh
Sum of electronic and thermal Energies -1306.544448 Eh
Sum of electronic and thermal Enthalpies -1306.543503 Eh
Sum of electronic and thermal Free Energies -1306.611221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1955 7.0182 -3.2592 8.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2038 -113.3041 -135.4008 -17.7622 13.6857 10.1497

Report data Creative Commons License
This HTML file Creative Commons License