GENERAL INFO

Title: 000109776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 4 O 4 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: -1881.59474442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7013 -4.3149 -2.7908 7.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8365 -194.8051 -219.1404 -24.2907 -15.5181 -6.2156

JOB |

Energies

Energy Value Units
SCF Done: -1881.59472319 Eh
Zero-point correction 0.416552 Eh
Thermal correction to Energy 0.448707 Eh
Thermal correction to Enthalpy 0.449651 Eh
Thermal correction to Gibbs Free Energy 0.348354 Eh
Sum of electronic and zero-point Energies -1881.178171 Eh
Sum of electronic and thermal Energies -1881.146016 Eh
Sum of electronic and thermal Enthalpies -1881.145072 Eh
Sum of electronic and thermal Free Energies -1881.246369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2594 4.1753 1.5159 7.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3767 -188.9656 -214.2741 31.5329 9.7016 -10.3829

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