GENERAL INFO

Title: 000164764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 4 S 4
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: -2831.42305245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4668 1.2275 -1.4025 9.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6653 -216.8116 -214.0301 -26.2794 20.8381 10.0858

JOB |

Energies

Energy Value Units
SCF Done: -2831.42310429 Eh
Zero-point correction 0.403496 Eh
Thermal correction to Energy 0.436755 Eh
Thermal correction to Enthalpy 0.437699 Eh
Thermal correction to Gibbs Free Energy 0.330351 Eh
Sum of electronic and zero-point Energies -2831.019608 Eh
Sum of electronic and thermal Energies -2830.986349 Eh
Sum of electronic and thermal Enthalpies -2830.985405 Eh
Sum of electronic and thermal Free Energies -2831.092753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3638 0.2828 2.3117 9.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4143 -207.6477 -226.4779 16.1319 28.7849 -7.7092

Report data Creative Commons License
This HTML file Creative Commons License