GENERAL INFO

Title: 000063268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 17 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: -1674.87752139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0581 -1.2041 -0.6062 1.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3252 -169.7393 -189.7961 0.7019 -7.9744 -4.9669

JOB |

Energies

Energy Value Units
SCF Done: -1674.87757303 Eh
Zero-point correction 0.364244 Eh
Thermal correction to Energy 0.388826 Eh
Thermal correction to Enthalpy 0.389770 Eh
Thermal correction to Gibbs Free Energy 0.308187 Eh
Sum of electronic and zero-point Energies -1674.513329 Eh
Sum of electronic and thermal Energies -1674.488747 Eh
Sum of electronic and thermal Enthalpies -1674.487803 Eh
Sum of electronic and thermal Free Energies -1674.569386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2510 -1.5081 0.7736 1.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6428 -164.3908 -189.9101 -3.8808 -6.8837 6.2015

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