GENERAL INFO

Title: 000178431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 N 3 O 2 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: -1597.79914209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9720 1.0569 -3.4984 4.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4840 -169.8571 -171.7420 -7.2320 -2.1076 2.6772

JOB |

Energies

Energy Value Units
SCF Done: -1597.79921429 Eh
Zero-point correction 0.346109 Eh
Thermal correction to Energy 0.369557 Eh
Thermal correction to Enthalpy 0.370501 Eh
Thermal correction to Gibbs Free Energy 0.290556 Eh
Sum of electronic and zero-point Energies -1597.453105 Eh
Sum of electronic and thermal Energies -1597.429657 Eh
Sum of electronic and thermal Enthalpies -1597.428713 Eh
Sum of electronic and thermal Free Energies -1597.508659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9780 -1.3626 3.3856 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8655 -169.7555 -170.9504 7.0284 3.1276 2.6008

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