GENERAL INFO

Title: 000020056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 2 N 2 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: -2459.31129283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5969 -6.5132 -4.4840 8.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3501 -126.3894 -161.3549 -7.9378 -0.6396 5.6218

JOB |

Energies

Energy Value Units
SCF Done: -2459.31126881 Eh
Zero-point correction 0.244325 Eh
Thermal correction to Energy 0.267306 Eh
Thermal correction to Enthalpy 0.268250 Eh
Thermal correction to Gibbs Free Energy 0.187228 Eh
Sum of electronic and zero-point Energies -2459.066944 Eh
Sum of electronic and thermal Energies -2459.043963 Eh
Sum of electronic and thermal Enthalpies -2459.043019 Eh
Sum of electronic and thermal Free Energies -2459.124041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4857 6.6716 -4.2848 8.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5984 -123.7089 -160.5481 -7.4215 0.4300 -6.1184

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