GENERAL INFO

Title: 000074620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 2 N 1 O 1 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: -1826.97175431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2046 -0.2802 1.3153 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7593 -68.9642 -73.1284 -0.3050 -2.0917 -0.1616

JOB |

Energies

Energy Value Units
SCF Done: -1826.97176258 Eh
Zero-point correction 0.017139 Eh
Thermal correction to Energy 0.025852 Eh
Thermal correction to Enthalpy 0.026796 Eh
Thermal correction to Gibbs Free Energy -0.019420 Eh
Sum of electronic and zero-point Energies -1826.954624 Eh
Sum of electronic and thermal Energies -1826.945910 Eh
Sum of electronic and thermal Enthalpies -1826.944966 Eh
Sum of electronic and thermal Free Energies -1826.991182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3047 -0.0152 -1.1648 2.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1936 -68.9961 -73.3441 -0.0162 -2.5812 0.0252

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