GENERAL INFO

Title: 000009299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 2 N 1 O 2 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: -2252.98731988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1483 -0.1473 -3.6751 3.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9555 -127.3611 -132.5686 -1.6220 -13.7842 -1.7496

JOB |

Energies

Energy Value Units
SCF Done: -2252.98725301 Eh
Zero-point correction 0.226284 Eh
Thermal correction to Energy 0.246891 Eh
Thermal correction to Enthalpy 0.247835 Eh
Thermal correction to Gibbs Free Energy 0.173493 Eh
Sum of electronic and zero-point Energies -2252.760969 Eh
Sum of electronic and thermal Energies -2252.740362 Eh
Sum of electronic and thermal Enthalpies -2252.739418 Eh
Sum of electronic and thermal Free Energies -2252.813760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9655 3.6990 0.4776 3.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5677 -131.4709 -127.3769 13.3937 2.4833 -1.3137

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