GENERAL INFO

Title: 000152842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 2 O 5 P 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: -1519.36168865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1829 0.4847 1.3518 1.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0740 -112.7555 -113.3663 -6.8529 -17.5100 3.5395

JOB |

Energies

Energy Value Units
SCF Done: -1519.36160231 Eh
Zero-point correction 0.155580 Eh
Thermal correction to Energy 0.170675 Eh
Thermal correction to Enthalpy 0.171619 Eh
Thermal correction to Gibbs Free Energy 0.111028 Eh
Sum of electronic and zero-point Energies -1519.206022 Eh
Sum of electronic and thermal Energies -1519.190928 Eh
Sum of electronic and thermal Enthalpies -1519.189984 Eh
Sum of electronic and thermal Free Energies -1519.250575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0086 0.5333 -1.4698 1.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0824 -113.4678 -116.6696 6.0705 -13.0236 -1.9003

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