GENERAL INFO

Title: 000118918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 3 O 3 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: -2016.14905687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2075 3.6629 -0.2246 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1456 -129.7896 -147.4177 19.9032 1.3395 -2.7100

JOB |

Energies

Energy Value Units
SCF Done: -2016.14903832 Eh
Zero-point correction 0.256218 Eh
Thermal correction to Energy 0.278848 Eh
Thermal correction to Enthalpy 0.279792 Eh
Thermal correction to Gibbs Free Energy 0.200371 Eh
Sum of electronic and zero-point Energies -2015.892820 Eh
Sum of electronic and thermal Energies -2015.870191 Eh
Sum of electronic and thermal Enthalpies -2015.869247 Eh
Sum of electronic and thermal Free Energies -2015.948667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3549 3.5333 -0.1014 4.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6469 -130.6536 -147.6231 20.9570 1.4718 -2.5294

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