GENERAL INFO

Title: 000213695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N2O2S
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: -1542.45021027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1038 -3.2815 -1.0487 3.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5263 -176.4794 -155.4899 11.3538 23.8624 -6.6945

JOB |

Energies

Energy Value Units
SCF Done: -1542.45019574 Eh
Zero-point correction 0.325611 Eh
Thermal correction to Energy 0.349237 Eh
Thermal correction to Enthalpy 0.350182 Eh
Thermal correction to Gibbs Free Energy 0.267588 Eh
Sum of electronic and zero-point Energies -1542.124585 Eh
Sum of electronic and thermal Energies -1542.100958 Eh
Sum of electronic and thermal Enthalpies -1542.100014 Eh
Sum of electronic and thermal Free Energies -1542.182608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 -3.1322 1.4134 3.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7055 -174.3303 -162.0281 24.4855 9.5933 5.5024

Report data Creative Commons License
This HTML file Creative Commons License