GENERAL INFO

Title: 000036478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 F 2 N 2 O 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: -2088.49936824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4448 -3.1130 0.5663 8.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9446 -126.6056 -128.1978 14.3792 -9.7119 -2.7734

JOB |

Energies

Energy Value Units
SCF Done: -2088.49937007 Eh
Zero-point correction 0.189068 Eh
Thermal correction to Energy 0.208506 Eh
Thermal correction to Enthalpy 0.209450 Eh
Thermal correction to Gibbs Free Energy 0.137758 Eh
Sum of electronic and zero-point Energies -2088.310302 Eh
Sum of electronic and thermal Energies -2088.290864 Eh
Sum of electronic and thermal Enthalpies -2088.289920 Eh
Sum of electronic and thermal Free Energies -2088.361612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4863 3.0136 0.5572 8.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2963 -127.6946 -128.2761 15.0032 10.1647 2.4922

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