GENERAL INFO

Title: 000063955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 3 O 3 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: -1712.15660861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1581 0.2577 -2.9188 3.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2022 -169.3444 -189.3747 20.7555 8.9449 -1.4183

JOB |

Energies

Energy Value Units
SCF Done: -1712.15664288 Eh
Zero-point correction 0.376651 Eh
Thermal correction to Energy 0.402840 Eh
Thermal correction to Enthalpy 0.403785 Eh
Thermal correction to Gibbs Free Energy 0.318200 Eh
Sum of electronic and zero-point Energies -1711.779991 Eh
Sum of electronic and thermal Energies -1711.753802 Eh
Sum of electronic and thermal Enthalpies -1711.752858 Eh
Sum of electronic and thermal Free Energies -1711.838443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2832 -0.5664 2.7769 3.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7510 -184.9528 -187.3735 -12.5775 10.4696 4.5194

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