GENERAL INFO

Title: 000164061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 4 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: -1767.20087808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7806 -11.8208 -0.0877 13.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6711 -214.2947 -194.7137 20.7385 -7.6364 10.8746

JOB |

Energies

Energy Value Units
SCF Done: -1767.20088089 Eh
Zero-point correction 0.377331 Eh
Thermal correction to Energy 0.404910 Eh
Thermal correction to Enthalpy 0.405854 Eh
Thermal correction to Gibbs Free Energy 0.316106 Eh
Sum of electronic and zero-point Energies -1766.823550 Eh
Sum of electronic and thermal Energies -1766.795971 Eh
Sum of electronic and thermal Enthalpies -1766.795027 Eh
Sum of electronic and thermal Free Energies -1766.884774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1574 11.5818 -0.5871 13.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3972 -210.2943 -196.1676 -20.7983 8.5423 11.9204

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