GENERAL INFO

Title: 000133453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 N 2 O 4 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: -2285.75816567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8649 -1.9978 -2.1282 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2064 -217.1658 -221.9370 -13.5427 -5.3245 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -2285.75816483 Eh
Zero-point correction 0.452402 Eh
Thermal correction to Energy 0.485613 Eh
Thermal correction to Enthalpy 0.486557 Eh
Thermal correction to Gibbs Free Energy 0.379453 Eh
Sum of electronic and zero-point Energies -2285.305763 Eh
Sum of electronic and thermal Energies -2285.272552 Eh
Sum of electronic and thermal Enthalpies -2285.271608 Eh
Sum of electronic and thermal Free Energies -2285.378712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6827 -1.9513 2.2361 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4693 -216.8444 -223.2626 13.2472 -2.5268 1.4952

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