GENERAL INFO

Title: 000122596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 O 2 P 1 S 3
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: -2534.28200823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7532 -1.4692 0.1157 1.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4075 -142.1828 -130.6380 -8.2585 14.4274 -3.8670

JOB |

Energies

Energy Value Units
SCF Done: -2534.28195268 Eh
Zero-point correction 0.222686 Eh
Thermal correction to Energy 0.243597 Eh
Thermal correction to Enthalpy 0.244541 Eh
Thermal correction to Gibbs Free Energy 0.168396 Eh
Sum of electronic and zero-point Energies -2534.059266 Eh
Sum of electronic and thermal Energies -2534.038356 Eh
Sum of electronic and thermal Enthalpies -2534.037412 Eh
Sum of electronic and thermal Free Energies -2534.113556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5411 1.5227 0.3607 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6559 -144.4999 -130.2599 -5.8499 -15.8216 -0.2480

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