GENERAL INFO

Title: 000080804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 O 4 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: -1692.90606507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4536 0.9131 -0.0467 6.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5194 -123.4814 -137.2654 1.4404 -16.6649 -3.0506

JOB |

Energies

Energy Value Units
SCF Done: -1692.90613034 Eh
Zero-point correction 0.205747 Eh
Thermal correction to Energy 0.225568 Eh
Thermal correction to Enthalpy 0.226513 Eh
Thermal correction to Gibbs Free Energy 0.156567 Eh
Sum of electronic and zero-point Energies -1692.700383 Eh
Sum of electronic and thermal Energies -1692.680562 Eh
Sum of electronic and thermal Enthalpies -1692.679618 Eh
Sum of electronic and thermal Free Energies -1692.749564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4355 -0.9566 -0.3764 6.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0328 -127.3293 -133.4450 -3.6460 15.8537 7.1729

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