GENERAL INFO

Title: 000041993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 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: -1710.77978422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4988 -3.1131 2.4191 3.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4289 -176.1903 -198.9713 2.8527 -5.7618 -2.0364

JOB |

Energies

Energy Value Units
SCF Done: -1710.77976657 Eh
Zero-point correction 0.351037 Eh
Thermal correction to Energy 0.377183 Eh
Thermal correction to Enthalpy 0.378127 Eh
Thermal correction to Gibbs Free Energy 0.292130 Eh
Sum of electronic and zero-point Energies -1710.428729 Eh
Sum of electronic and thermal Energies -1710.402583 Eh
Sum of electronic and thermal Enthalpies -1710.401639 Eh
Sum of electronic and thermal Free Energies -1710.487636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5008 -3.7362 1.2580 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3540 -176.0776 -197.7720 3.9662 -4.8537 5.3254

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