GENERAL INFO

Title: 000112010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1701.48596511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8165 -3.1386 -0.3173 6.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6401 -106.7528 -107.4633 2.0630 0.5191 -1.1372

JOB |

Energies

Energy Value Units
SCF Done: -1701.48599221 Eh
Zero-point correction 0.240901 Eh
Thermal correction to Energy 0.256441 Eh
Thermal correction to Enthalpy 0.257386 Eh
Thermal correction to Gibbs Free Energy 0.198760 Eh
Sum of electronic and zero-point Energies -1701.245092 Eh
Sum of electronic and thermal Energies -1701.229551 Eh
Sum of electronic and thermal Enthalpies -1701.228607 Eh
Sum of electronic and thermal Free Energies -1701.287232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1444 -2.4146 0.4545 6.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7077 -106.8681 -106.6521 -0.8799 0.9173 -1.2495

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