GENERAL INFO

Title: 000077099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1942.64088687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7567 1.5925 -0.5820 6.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0241 -121.4331 -132.4931 5.0126 4.3790 6.1038

JOB |

Energies

Energy Value Units
SCF Done: -1942.64078488 Eh
Zero-point correction 0.221948 Eh
Thermal correction to Energy 0.242307 Eh
Thermal correction to Enthalpy 0.243251 Eh
Thermal correction to Gibbs Free Energy 0.169977 Eh
Sum of electronic and zero-point Energies -1942.418836 Eh
Sum of electronic and thermal Energies -1942.398478 Eh
Sum of electronic and thermal Enthalpies -1942.397534 Eh
Sum of electronic and thermal Free Energies -1942.470808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8839 1.1816 -0.0598 6.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9547 -134.3876 -118.1424 0.3505 -1.9748 4.1249

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