GENERAL INFO

Title: 000078922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 N 2 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: -1847.29679954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5827 1.2947 -5.5367 5.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9425 -188.6651 -213.3755 3.9220 -17.4040 20.0199

JOB |

Energies

Energy Value Units
SCF Done: -1847.29687795 Eh
Zero-point correction 0.402420 Eh
Thermal correction to Energy 0.430397 Eh
Thermal correction to Enthalpy 0.431341 Eh
Thermal correction to Gibbs Free Energy 0.341855 Eh
Sum of electronic and zero-point Energies -1846.894458 Eh
Sum of electronic and thermal Energies -1846.866481 Eh
Sum of electronic and thermal Enthalpies -1846.865537 Eh
Sum of electronic and thermal Free Energies -1846.955023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5629 1.2458 5.5534 5.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5500 -188.8028 -212.3909 -3.7133 -16.2757 -20.0946

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