GENERAL INFO

Title: 000060033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 1 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: -1850.47062746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5799 -6.4679 3.0751 7.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6045 -149.2473 -178.9611 -0.7772 -6.6054 -6.6023

JOB |

Energies

Energy Value Units
SCF Done: -1850.47067430 Eh
Zero-point correction 0.439641 Eh
Thermal correction to Energy 0.468147 Eh
Thermal correction to Enthalpy 0.469091 Eh
Thermal correction to Gibbs Free Energy 0.376678 Eh
Sum of electronic and zero-point Energies -1850.031033 Eh
Sum of electronic and thermal Energies -1850.002527 Eh
Sum of electronic and thermal Enthalpies -1850.001583 Eh
Sum of electronic and thermal Free Energies -1850.093997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1132 -6.8253 -2.6274 7.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7771 -158.2860 -179.0674 3.2023 3.3538 8.5948

Report data Creative Commons License
This HTML file Creative Commons License