GENERAL INFO

Title: 000158531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 1 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: -1945.78760668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9048 1.4482 2.2018 2.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5841 -132.9307 -138.6081 -2.3654 -2.9043 -2.2779

JOB |

Energies

Energy Value Units
SCF Done: -1945.78764647 Eh
Zero-point correction 0.257400 Eh
Thermal correction to Energy 0.279040 Eh
Thermal correction to Enthalpy 0.279984 Eh
Thermal correction to Gibbs Free Energy 0.200942 Eh
Sum of electronic and zero-point Energies -1945.530247 Eh
Sum of electronic and thermal Energies -1945.508606 Eh
Sum of electronic and thermal Enthalpies -1945.507662 Eh
Sum of electronic and thermal Free Energies -1945.586704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8408 1.4200 -2.2439 2.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2481 -131.6259 -136.6302 3.3485 -2.6250 0.6310

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