GENERAL INFO

Title: 000182817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 N 3 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: -1677.27211138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8953 -2.3751 -5.3954 6.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8235 -193.3032 -187.9439 -21.7023 26.0659 -8.4207

JOB |

Energies

Energy Value Units
SCF Done: -1677.27201648 Eh
Zero-point correction 0.407977 Eh
Thermal correction to Energy 0.433487 Eh
Thermal correction to Enthalpy 0.434432 Eh
Thermal correction to Gibbs Free Energy 0.349413 Eh
Sum of electronic and zero-point Energies -1676.864039 Eh
Sum of electronic and thermal Energies -1676.838529 Eh
Sum of electronic and thermal Enthalpies -1676.837585 Eh
Sum of electronic and thermal Free Energies -1676.922603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8184 1.4769 5.7321 6.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4015 -191.5368 -188.8852 25.9118 -20.9501 -8.9398

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