GENERAL INFO

Title: 000201452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -2017.77224178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2338 0.9698 0.6325 7.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3061 -118.3711 -140.1630 2.9917 -1.6752 2.5751

JOB |

Energies

Energy Value Units
SCF Done: -2017.77221764 Eh
Zero-point correction 0.225426 Eh
Thermal correction to Energy 0.247277 Eh
Thermal correction to Enthalpy 0.248221 Eh
Thermal correction to Gibbs Free Energy 0.168705 Eh
Sum of electronic and zero-point Energies -2017.546791 Eh
Sum of electronic and thermal Energies -2017.524941 Eh
Sum of electronic and thermal Enthalpies -2017.523997 Eh
Sum of electronic and thermal Free Energies -2017.603513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2532 0.6502 -0.7970 7.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2294 -118.7248 -139.8502 -4.8938 -1.1442 -3.6839

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