GENERAL INFO

Title: 000109832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 6 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: -1954.04707715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1152 1.3337 -1.4680 10.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9373 -202.5357 -213.9785 -68.0841 -1.0197 -2.6318

JOB |

Energies

Energy Value Units
SCF Done: -1954.04708925 Eh
Zero-point correction 0.441223 Eh
Thermal correction to Energy 0.476408 Eh
Thermal correction to Enthalpy 0.477352 Eh
Thermal correction to Gibbs Free Energy 0.367742 Eh
Sum of electronic and zero-point Energies -1953.605866 Eh
Sum of electronic and thermal Energies -1953.570681 Eh
Sum of electronic and thermal Enthalpies -1953.569737 Eh
Sum of electronic and thermal Free Energies -1953.679348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0868 1.3835 1.6092 10.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0082 -202.7432 -214.3695 66.8183 -3.2698 3.1745

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