GENERAL INFO

Title: 000064590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 3 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: -1908.47051646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 1.8700 1.4001 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9132 -168.7116 -173.5348 -4.4632 -9.6198 3.7743

JOB |

Energies

Energy Value Units
SCF Done: -1908.47008337 Eh
Zero-point correction 0.447448 Eh
Thermal correction to Energy 0.474262 Eh
Thermal correction to Enthalpy 0.475206 Eh
Thermal correction to Gibbs Free Energy 0.389104 Eh
Sum of electronic and zero-point Energies -1908.022636 Eh
Sum of electronic and thermal Energies -1907.995821 Eh
Sum of electronic and thermal Enthalpies -1907.994877 Eh
Sum of electronic and thermal Free Energies -1908.080979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4604 -1.9146 -1.5118 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0073 -169.8328 -173.3942 4.3308 9.3085 3.1366

Report data Creative Commons License
This HTML file Creative Commons License