GENERAL INFO

Title: 000118653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 4 O 5 S 2
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: -2390.48395316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3246 -6.7628 0.8720 8.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3065 -210.0300 -231.9802 -30.1512 -11.6321 -11.9005

JOB |

Energies

Energy Value Units
SCF Done: -2390.48399675 Eh
Zero-point correction 0.387745 Eh
Thermal correction to Energy 0.419891 Eh
Thermal correction to Enthalpy 0.420835 Eh
Thermal correction to Gibbs Free Energy 0.320245 Eh
Sum of electronic and zero-point Energies -2390.096252 Eh
Sum of electronic and thermal Energies -2390.064106 Eh
Sum of electronic and thermal Enthalpies -2390.063162 Eh
Sum of electronic and thermal Free Energies -2390.163751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5131 7.3281 -0.8865 8.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3559 -209.6714 -237.8545 -21.8542 14.0856 9.1548

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