GENERAL INFO

Title: 000153415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 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: -1842.33919902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3588 -0.3855 2.5299 8.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9996 -202.6937 -191.4777 -5.1173 49.5294 10.7386

JOB |

Energies

Energy Value Units
SCF Done: -1842.33921830 Eh
Zero-point correction 0.389369 Eh
Thermal correction to Energy 0.419798 Eh
Thermal correction to Enthalpy 0.420742 Eh
Thermal correction to Gibbs Free Energy 0.322555 Eh
Sum of electronic and zero-point Energies -1841.949849 Eh
Sum of electronic and thermal Energies -1841.919420 Eh
Sum of electronic and thermal Enthalpies -1841.918476 Eh
Sum of electronic and thermal Free Energies -1842.016663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5478 1.4165 1.1589 8.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4990 -175.6855 -207.2493 47.4754 13.3186 -7.4027

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