GENERAL INFO

Title: 000216846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28ClN2O8PS2
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: -2818.73759253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4755 -1.4500 -0.6537 4.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8673 -186.3586 -196.6572 -51.7358 11.1416 -8.3396

JOB |

Energies

Energy Value Units
SCF Done: -2818.73758218 Eh
Zero-point correction 0.426192 Eh
Thermal correction to Energy 0.460069 Eh
Thermal correction to Enthalpy 0.461013 Eh
Thermal correction to Gibbs Free Energy 0.358231 Eh
Sum of electronic and zero-point Energies -2818.311391 Eh
Sum of electronic and thermal Energies -2818.277513 Eh
Sum of electronic and thermal Enthalpies -2818.276569 Eh
Sum of electronic and thermal Free Energies -2818.379351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6054 -4.2369 2.0605 4.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5835 -212.4459 -197.5214 -43.1824 20.1606 0.2004

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