GENERAL INFO

Title: 000089410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 4 O 13 S 3
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: -3162.03270375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9112 -0.5584 0.7012 2.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.3392 -217.2029 -275.3804 -29.7651 27.8694 -2.6586

JOB |

Energies

Energy Value Units
SCF Done: -3162.03265942 Eh
Zero-point correction 0.395880 Eh
Thermal correction to Energy 0.438259 Eh
Thermal correction to Enthalpy 0.439203 Eh
Thermal correction to Gibbs Free Energy 0.311569 Eh
Sum of electronic and zero-point Energies -3161.636779 Eh
Sum of electronic and thermal Energies -3161.594401 Eh
Sum of electronic and thermal Enthalpies -3161.593456 Eh
Sum of electronic and thermal Free Energies -3161.721091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8788 -0.9368 0.2200 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.5390 -231.5834 -258.4730 -33.6155 7.8284 27.0393

Report data Creative Commons License
This HTML file Creative Commons License