GENERAL INFO

Title: 000097614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 1 N 3 O 6 S 2
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: -2144.05651181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3458 -1.1856 6.0533 6.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5992 -159.4368 -133.7157 -7.4382 5.6615 -0.7440

JOB |

Energies

Energy Value Units
SCF Done: -2144.05654985 Eh
Zero-point correction 0.209457 Eh
Thermal correction to Energy 0.230885 Eh
Thermal correction to Enthalpy 0.231829 Eh
Thermal correction to Gibbs Free Energy 0.156560 Eh
Sum of electronic and zero-point Energies -2143.847093 Eh
Sum of electronic and thermal Energies -2143.825665 Eh
Sum of electronic and thermal Enthalpies -2143.824720 Eh
Sum of electronic and thermal Free Energies -2143.899989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3357 0.6141 6.1420 6.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1329 -158.5513 -133.9215 -7.0313 -6.9109 -2.1622

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