GENERAL INFO

Title: 000104461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 12 N 2 O 1 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: -1503.07963099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4659 -0.0568 -0.0893 5.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3252 -159.9433 -174.6903 5.1171 -0.5419 -0.3915

JOB |

Energies

Energy Value Units
SCF Done: -1503.07960775 Eh
Zero-point correction 0.289795 Eh
Thermal correction to Energy 0.309000 Eh
Thermal correction to Enthalpy 0.309945 Eh
Thermal correction to Gibbs Free Energy 0.241799 Eh
Sum of electronic and zero-point Energies -1502.789813 Eh
Sum of electronic and thermal Energies -1502.770607 Eh
Sum of electronic and thermal Enthalpies -1502.769663 Eh
Sum of electronic and thermal Free Energies -1502.837809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4651 0.1096 0.0924 5.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3728 -159.5854 -174.6923 -6.3841 -0.5241 0.3368

Report data Creative Commons License
This HTML file Creative Commons License