GENERAL INFO

Title: 000285067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O8S
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: -1991.76410630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 6.3376 0.0358 6.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8643 -227.7006 -211.9632 0.2155 -44.0478 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -1991.76405709 Eh
Zero-point correction 0.411904 Eh
Thermal correction to Energy 0.442030 Eh
Thermal correction to Enthalpy 0.442975 Eh
Thermal correction to Gibbs Free Energy 0.347819 Eh
Sum of electronic and zero-point Energies -1991.352153 Eh
Sum of electronic and thermal Energies -1991.322027 Eh
Sum of electronic and thermal Enthalpies -1991.321082 Eh
Sum of electronic and thermal Free Energies -1991.416238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -6.3376 0.0042 6.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9575 -226.8813 -209.8707 0.0248 44.2852 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License