GENERAL INFO

Title: 000104286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83277
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: -1881.58759559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2080 -1.4404 -1.6205 8.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1042 -210.4341 -182.5720 26.5579 32.3119 7.1844

JOB |

Energies

Energy Value Units
SCF Done: -1881.58758677 Eh
Zero-point correction 0.415894 Eh
Thermal correction to Energy 0.447453 Eh
Thermal correction to Enthalpy 0.448397 Eh
Thermal correction to Gibbs Free Energy 0.348992 Eh
Sum of electronic and zero-point Energies -1881.171693 Eh
Sum of electronic and thermal Energies -1881.140134 Eh
Sum of electronic and thermal Enthalpies -1881.139190 Eh
Sum of electronic and thermal Free Energies -1881.238594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3253 -1.3622 0.9535 8.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4086 -174.2436 -211.8212 37.0366 -9.6405 6.4566

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