GENERAL INFO

Title: 000292429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26N2O2S
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: -1662.61861709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3222 0.0008 1.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1238 -181.9881 -196.2081 0.0000 -0.0005 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1662.61861709 Eh
Zero-point correction 0.453010 Eh
Thermal correction to Energy 0.481631 Eh
Thermal correction to Enthalpy 0.482576 Eh
Thermal correction to Gibbs Free Energy 0.392918 Eh
Sum of electronic and zero-point Energies -1662.165608 Eh
Sum of electronic and thermal Energies -1662.136986 Eh
Sum of electronic and thermal Enthalpies -1662.136041 Eh
Sum of electronic and thermal Free Energies -1662.225699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3222 0.0005 1.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1237 -181.9129 -196.2081 0.0000 -0.0003 0.0006

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