GENERAL INFO

Title: 000067599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 1 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: -1981.89712105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8328 0.0582 -2.2599 7.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0528 -125.9089 -141.9168 -7.8259 -0.0356 1.6013

JOB |

Energies

Energy Value Units
SCF Done: -1981.89707133 Eh
Zero-point correction 0.248950 Eh
Thermal correction to Energy 0.270067 Eh
Thermal correction to Enthalpy 0.271012 Eh
Thermal correction to Gibbs Free Energy 0.196337 Eh
Sum of electronic and zero-point Energies -1981.648121 Eh
Sum of electronic and thermal Energies -1981.627004 Eh
Sum of electronic and thermal Enthalpies -1981.626060 Eh
Sum of electronic and thermal Free Energies -1981.700734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9544 0.1665 -1.8433 7.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6752 -125.7943 -140.6849 -6.3201 -2.8452 4.1840

Report data Creative Commons License
This HTML file Creative Commons License