GENERAL INFO

Title: 000279374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H27NO2S
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: -1722.70901988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6268 -1.5734 1.3275 2.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8027 -194.4577 -192.0516 13.0078 -7.9041 1.0836

JOB |

Energies

Energy Value Units
SCF Done: -1722.70891068 Eh
Zero-point correction 0.479682 Eh
Thermal correction to Energy 0.508858 Eh
Thermal correction to Enthalpy 0.509802 Eh
Thermal correction to Gibbs Free Energy 0.414551 Eh
Sum of electronic and zero-point Energies -1722.229229 Eh
Sum of electronic and thermal Energies -1722.200053 Eh
Sum of electronic and thermal Enthalpies -1722.199108 Eh
Sum of electronic and thermal Free Energies -1722.294360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5260 1.6609 1.3427 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5632 -194.6514 -192.4665 13.0287 6.8511 -1.5163

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