GENERAL INFO

Title: 000201362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1939.24497585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4696 -2.2054 -1.4669 6.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1734 -107.0641 -129.1875 6.9355 5.5079 1.6076

JOB |

Energies

Energy Value Units
SCF Done: -1939.24482650 Eh
Zero-point correction 0.168976 Eh
Thermal correction to Energy 0.187392 Eh
Thermal correction to Enthalpy 0.188336 Eh
Thermal correction to Gibbs Free Energy 0.118983 Eh
Sum of electronic and zero-point Energies -1939.075850 Eh
Sum of electronic and thermal Energies -1939.057435 Eh
Sum of electronic and thermal Enthalpies -1939.056491 Eh
Sum of electronic and thermal Free Energies -1939.125843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1118 -3.2530 -0.9704 6.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8403 -109.9114 -128.6281 10.6405 3.0300 -2.3921

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