GENERAL INFO

Title: 000149881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82360
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: -1730.21461942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0994 6.3463 -1.7830 8.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1298 -163.7952 -177.9377 -3.4353 35.0519 13.7309

JOB |

Energies

Energy Value Units
SCF Done: -1730.21450276 Eh
Zero-point correction 0.391776 Eh
Thermal correction to Energy 0.419700 Eh
Thermal correction to Enthalpy 0.420644 Eh
Thermal correction to Gibbs Free Energy 0.329060 Eh
Sum of electronic and zero-point Energies -1729.822726 Eh
Sum of electronic and thermal Energies -1729.794803 Eh
Sum of electronic and thermal Enthalpies -1729.793859 Eh
Sum of electronic and thermal Free Energies -1729.885443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8019 5.0744 2.9408 8.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0292 -162.5042 -183.6085 -13.3585 36.5314 -5.1191

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