GENERAL INFO

Title: 000075504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1903.38036395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7171 -0.2768 2.8686 7.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9282 -119.3454 -122.1933 7.9455 -2.7897 -5.8258

JOB |

Energies

Energy Value Units
SCF Done: -1903.38037359 Eh
Zero-point correction 0.194520 Eh
Thermal correction to Energy 0.213237 Eh
Thermal correction to Enthalpy 0.214181 Eh
Thermal correction to Gibbs Free Energy 0.143481 Eh
Sum of electronic and zero-point Energies -1903.185853 Eh
Sum of electronic and thermal Energies -1903.167137 Eh
Sum of electronic and thermal Enthalpies -1903.166192 Eh
Sum of electronic and thermal Free Energies -1903.236892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5620 2.6927 -1.7648 7.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6928 -112.6722 -125.4206 -4.4578 -1.3287 -0.4964

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