GENERAL INFO

Title: 000208868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 2 O 7 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: -1997.95710519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4712 -2.2519 -3.9467 4.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9137 -145.2579 -156.5092 9.0463 11.8968 1.0219

JOB |

Energies

Energy Value Units
SCF Done: -1997.95709218 Eh
Zero-point correction 0.297069 Eh
Thermal correction to Energy 0.323646 Eh
Thermal correction to Enthalpy 0.324590 Eh
Thermal correction to Gibbs Free Energy 0.234204 Eh
Sum of electronic and zero-point Energies -1997.660023 Eh
Sum of electronic and thermal Energies -1997.633446 Eh
Sum of electronic and thermal Enthalpies -1997.632502 Eh
Sum of electronic and thermal Free Energies -1997.722888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8076 3.8672 2.1414 4.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2990 -144.7339 -153.5629 -9.4543 -4.0237 -3.1626

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