GENERAL INFO

Title: 000066625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1653.64801851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8078 1.7199 2.1759 6.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7490 -120.8571 -120.7908 -14.4098 -6.9372 -9.0472

JOB |

Energies

Energy Value Units
SCF Done: -1653.64794417 Eh
Zero-point correction 0.178374 Eh
Thermal correction to Energy 0.196587 Eh
Thermal correction to Enthalpy 0.197532 Eh
Thermal correction to Gibbs Free Energy 0.130332 Eh
Sum of electronic and zero-point Energies -1653.469570 Eh
Sum of electronic and thermal Energies -1653.451357 Eh
Sum of electronic and thermal Enthalpies -1653.450413 Eh
Sum of electronic and thermal Free Energies -1653.517612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7530 1.0691 2.6805 6.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1057 -117.1690 -123.9081 -14.4457 -7.8462 -9.2942

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