GENERAL INFO

Title: 000002635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 9 O 4 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: -2685.35789930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6463 7.6813 -8.6284 12.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2116 -217.9839 -240.4462 12.7477 2.3041 -2.3351

JOB |

Energies

Energy Value Units
SCF Done: -2685.35773347 Eh
Zero-point correction 0.418866 Eh
Thermal correction to Energy 0.453514 Eh
Thermal correction to Enthalpy 0.454458 Eh
Thermal correction to Gibbs Free Energy 0.344813 Eh
Sum of electronic and zero-point Energies -2684.938868 Eh
Sum of electronic and thermal Energies -2684.904220 Eh
Sum of electronic and thermal Enthalpies -2684.903276 Eh
Sum of electronic and thermal Free Energies -2685.012920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4432 11.0280 5.7647 12.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5075 -209.1373 -239.7621 -1.3881 6.3025 -8.7147

Report data Creative Commons License
This HTML file Creative Commons License