GENERAL INFO

Title: 000212759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O2S
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: -1587.65731371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7702 1.5957 0.0281 2.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7669 -163.6029 -180.4392 -4.6330 8.4587 2.8843

JOB |

Energies

Energy Value Units
SCF Done: -1587.65731932 Eh
Zero-point correction 0.464714 Eh
Thermal correction to Energy 0.493641 Eh
Thermal correction to Enthalpy 0.494585 Eh
Thermal correction to Gibbs Free Energy 0.400265 Eh
Sum of electronic and zero-point Energies -1587.192606 Eh
Sum of electronic and thermal Energies -1587.163678 Eh
Sum of electronic and thermal Enthalpies -1587.162734 Eh
Sum of electronic and thermal Free Energies -1587.257054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8054 1.5560 -0.0363 2.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8102 -164.0827 -179.4547 5.6679 8.3398 -3.5897

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