GENERAL INFO

Title: 000167745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 N 1 O 5 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: -2172.50036383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8905 -5.8933 2.5268 7.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2348 -160.2151 -161.1848 1.8787 7.6491 5.2088

JOB |

Energies

Energy Value Units
SCF Done: -2172.50036631 Eh
Zero-point correction 0.294163 Eh
Thermal correction to Energy 0.318981 Eh
Thermal correction to Enthalpy 0.319925 Eh
Thermal correction to Gibbs Free Energy 0.235329 Eh
Sum of electronic and zero-point Energies -2172.206203 Eh
Sum of electronic and thermal Energies -2172.181386 Eh
Sum of electronic and thermal Enthalpies -2172.180441 Eh
Sum of electronic and thermal Free Energies -2172.265037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6150 4.9953 4.2054 7.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1100 -154.7499 -164.3859 8.7703 -7.6043 -4.7499

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