GENERAL INFO

Title: 000198302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 2 O 4 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: -2151.36052738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2515 3.5912 1.1499 3.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7158 -136.6386 -165.3170 -1.7805 -4.3755 0.8657

JOB |

Energies

Energy Value Units
SCF Done: -2151.36037430 Eh
Zero-point correction 0.282254 Eh
Thermal correction to Energy 0.307038 Eh
Thermal correction to Enthalpy 0.307982 Eh
Thermal correction to Gibbs Free Energy 0.222176 Eh
Sum of electronic and zero-point Energies -2151.078120 Eh
Sum of electronic and thermal Energies -2151.053336 Eh
Sum of electronic and thermal Enthalpies -2151.052392 Eh
Sum of electronic and thermal Free Energies -2151.138198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4492 -3.6386 -0.6601 3.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2902 -135.0320 -165.1822 1.4997 4.2673 -2.8986

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