GENERAL INFO

Title: 000090503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 Cl 1 O 1 P 1 S 2
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: -2073.95449498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2597 1.1808 -1.8358 2.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6530 -135.1903 -136.1570 -9.3836 -2.9025 9.4152

JOB |

Energies

Energy Value Units
SCF Done: -2073.95437045 Eh
Zero-point correction 0.207727 Eh
Thermal correction to Energy 0.226803 Eh
Thermal correction to Enthalpy 0.227747 Eh
Thermal correction to Gibbs Free Energy 0.156479 Eh
Sum of electronic and zero-point Energies -2073.746644 Eh
Sum of electronic and thermal Energies -2073.727567 Eh
Sum of electronic and thermal Enthalpies -2073.726623 Eh
Sum of electronic and thermal Free Energies -2073.797891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3083 -1.2960 1.7221 2.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2984 -133.0665 -135.2714 9.8253 1.4268 9.9346

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