GENERAL INFO

Title: 000201190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 1 N 1 O 6 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: -2172.48386596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1565 -3.3957 6.2018 8.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4116 -145.6329 -159.3522 9.9947 5.0497 -2.8811

JOB |

Energies

Energy Value Units
SCF Done: -2172.48382211 Eh
Zero-point correction 0.303175 Eh
Thermal correction to Energy 0.330628 Eh
Thermal correction to Enthalpy 0.331573 Eh
Thermal correction to Gibbs Free Energy 0.240464 Eh
Sum of electronic and zero-point Energies -2172.180647 Eh
Sum of electronic and thermal Energies -2172.153194 Eh
Sum of electronic and thermal Enthalpies -2172.152249 Eh
Sum of electronic and thermal Free Energies -2172.243358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7144 1.0321 7.2392 8.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9239 -148.3799 -159.5404 11.6644 -1.0327 5.8802

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