GENERAL INFO

Title: 000073901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 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: -1738.34121910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4672 -0.6050 -2.0372 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9780 -104.2461 -113.1660 1.1129 4.8833 -1.2881

JOB |

Energies

Energy Value Units
SCF Done: -1738.34107735 Eh
Zero-point correction 0.220517 Eh
Thermal correction to Energy 0.238406 Eh
Thermal correction to Enthalpy 0.239351 Eh
Thermal correction to Gibbs Free Energy 0.170735 Eh
Sum of electronic and zero-point Energies -1738.120560 Eh
Sum of electronic and thermal Energies -1738.102671 Eh
Sum of electronic and thermal Enthalpies -1738.101727 Eh
Sum of electronic and thermal Free Energies -1738.170343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3318 1.0180 -2.0339 3.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4969 -104.2967 -112.9411 -1.5742 -4.9320 -0.4141

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