GENERAL INFO

Title: 000279350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClFN3O5S
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: -2036.63960414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7568 -4.0752 5.1418 9.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9672 -163.2738 -153.5608 -12.4831 -7.4587 -1.2963

JOB |

Energies

Energy Value Units
SCF Done: -2036.63957335 Eh
Zero-point correction 0.239669 Eh
Thermal correction to Energy 0.263539 Eh
Thermal correction to Enthalpy 0.264483 Eh
Thermal correction to Gibbs Free Energy 0.180880 Eh
Sum of electronic and zero-point Energies -2036.399905 Eh
Sum of electronic and thermal Energies -2036.376035 Eh
Sum of electronic and thermal Enthalpies -2036.375091 Eh
Sum of electronic and thermal Free Energies -2036.458693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8149 -4.8690 4.3070 9.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0693 -161.8885 -153.6885 -13.0137 -6.1779 -3.1170

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