GENERAL INFO

Title: 000065805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 Cl 1 N 2 O 5 P 1 S 1
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: -1999.22876538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5802 -8.8962 2.9076 9.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0882 -138.4943 -135.7318 -4.1794 -12.0004 4.7174

JOB |

Energies

Energy Value Units
SCF Done: -1999.22871629 Eh
Zero-point correction 0.275823 Eh
Thermal correction to Energy 0.298360 Eh
Thermal correction to Enthalpy 0.299304 Eh
Thermal correction to Gibbs Free Energy 0.218743 Eh
Sum of electronic and zero-point Energies -1998.952893 Eh
Sum of electronic and thermal Energies -1998.930357 Eh
Sum of electronic and thermal Enthalpies -1998.929412 Eh
Sum of electronic and thermal Free Energies -1999.009973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3910 8.7346 3.3870 9.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2737 -134.1079 -137.8946 -3.1763 11.0163 -1.8852

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