GENERAL INFO

Title: 000271957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2OS
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: -1505.38833537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0110 -4.7299 -2.3266 5.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1632 -168.3957 -162.1772 -12.8847 1.3108 -2.2854

JOB |

Energies

Energy Value Units
SCF Done: -1505.38825077 Eh
Zero-point correction 0.330923 Eh
Thermal correction to Energy 0.352794 Eh
Thermal correction to Enthalpy 0.353738 Eh
Thermal correction to Gibbs Free Energy 0.278042 Eh
Sum of electronic and zero-point Energies -1505.057328 Eh
Sum of electronic and thermal Energies -1505.035457 Eh
Sum of electronic and thermal Enthalpies -1505.034512 Eh
Sum of electronic and thermal Free Energies -1505.110209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8810 5.1143 -1.3702 5.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2063 -167.1521 -164.3252 10.4285 -7.7804 3.2054

Report data Creative Commons License
This HTML file Creative Commons License