GENERAL INFO

Title: 000291695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O8S2
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: -2245.16091563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8258 -2.7913 1.9997 8.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7564 -196.9866 -187.5685 -5.3221 4.2455 -3.2173

JOB |

Energies

Energy Value Units
SCF Done: -2245.16077819 Eh
Zero-point correction 0.436281 Eh
Thermal correction to Energy 0.470898 Eh
Thermal correction to Enthalpy 0.471842 Eh
Thermal correction to Gibbs Free Energy 0.362106 Eh
Sum of electronic and zero-point Energies -2244.724498 Eh
Sum of electronic and thermal Energies -2244.689880 Eh
Sum of electronic and thermal Enthalpies -2244.688936 Eh
Sum of electronic and thermal Free Energies -2244.798672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1691 0.0290 2.5170 8.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4517 -189.3198 -197.6173 -6.1581 -9.0498 3.4270

Report data Creative Commons License
This HTML file Creative Commons License