GENERAL INFO

Title: 000269402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21NO2S
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: -1604.77196520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2782 3.6126 -5.2810 7.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6136 -178.2702 -188.0142 -7.1649 1.1867 9.2214

JOB |

Energies

Energy Value Units
SCF Done: -1604.77199719 Eh
Zero-point correction 0.392852 Eh
Thermal correction to Energy 0.418041 Eh
Thermal correction to Enthalpy 0.418986 Eh
Thermal correction to Gibbs Free Energy 0.337236 Eh
Sum of electronic and zero-point Energies -1604.379145 Eh
Sum of electronic and thermal Energies -1604.353956 Eh
Sum of electronic and thermal Enthalpies -1604.353012 Eh
Sum of electronic and thermal Free Energies -1604.434761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4889 -6.1776 -1.1613 7.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2207 -190.2862 -173.8560 -6.8606 4.1093 -4.7209

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