GENERAL INFO

Title: 000152606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 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: -1730.21594259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4489 -4.0351 0.5542 4.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5567 -186.2376 -188.2645 -7.2869 -22.2126 12.1159

JOB |

Energies

Energy Value Units
SCF Done: -1730.21594932 Eh
Zero-point correction 0.391935 Eh
Thermal correction to Energy 0.419510 Eh
Thermal correction to Enthalpy 0.420454 Eh
Thermal correction to Gibbs Free Energy 0.329265 Eh
Sum of electronic and zero-point Energies -1729.824014 Eh
Sum of electronic and thermal Energies -1729.796439 Eh
Sum of electronic and thermal Enthalpies -1729.795495 Eh
Sum of electronic and thermal Free Energies -1729.886684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0667 -2.7227 3.0616 4.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7371 -177.7209 -196.7919 -19.9344 -14.2081 1.8889

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