GENERAL INFO

Title: 000071482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 2 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: -2032.67405653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9078 4.7390 1.3320 5.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3336 -141.9664 -137.0931 -7.1915 -12.3322 0.3077

JOB |

Energies

Energy Value Units
SCF Done: -2032.67406734 Eh
Zero-point correction 0.192080 Eh
Thermal correction to Energy 0.212976 Eh
Thermal correction to Enthalpy 0.213921 Eh
Thermal correction to Gibbs Free Energy 0.138450 Eh
Sum of electronic and zero-point Energies -2032.481987 Eh
Sum of electronic and thermal Energies -2032.461091 Eh
Sum of electronic and thermal Enthalpies -2032.460147 Eh
Sum of electronic and thermal Free Energies -2032.535617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4133 -4.6890 1.0344 5.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0698 -142.2880 -136.4361 -8.6763 11.9255 -1.7754

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