GENERAL INFO

Title: 000057098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 6 O 2 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: -1805.21023740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6090 2.0626 -3.2436 3.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7237 -208.0925 -198.0021 -5.0524 -3.4882 3.3954

JOB |

Energies

Energy Value Units
SCF Done: -1805.21015075 Eh
Zero-point correction 0.466678 Eh
Thermal correction to Energy 0.494853 Eh
Thermal correction to Enthalpy 0.495797 Eh
Thermal correction to Gibbs Free Energy 0.403092 Eh
Sum of electronic and zero-point Energies -1804.743473 Eh
Sum of electronic and thermal Energies -1804.715298 Eh
Sum of electronic and thermal Enthalpies -1804.714354 Eh
Sum of electronic and thermal Free Energies -1804.807059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9514 -2.6043 -2.7314 3.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1710 -208.7308 -196.4873 -4.2448 3.9476 -0.2296

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