GENERAL INFO

Title: 000172409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 3 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: -1326.41144669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5634 0.9938 1.2600 8.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0242 -115.5869 -143.6722 -3.4015 -1.5231 2.9401

JOB |

Energies

Energy Value Units
SCF Done: -1326.41144061 Eh
Zero-point correction 0.211923 Eh
Thermal correction to Energy 0.228776 Eh
Thermal correction to Enthalpy 0.229720 Eh
Thermal correction to Gibbs Free Energy 0.166889 Eh
Sum of electronic and zero-point Energies -1326.199518 Eh
Sum of electronic and thermal Energies -1326.182664 Eh
Sum of electronic and thermal Enthalpies -1326.181720 Eh
Sum of electronic and thermal Free Energies -1326.244551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5661 1.0956 1.1529 8.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1162 -115.7753 -143.4531 -3.4915 -0.8877 3.3420

Report data Creative Commons License
This HTML file Creative Commons License