GENERAL INFO

Title: 000091763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 6 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: -2215.57439165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6199 0.3252 -3.2122 4.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2745 -172.9135 -167.6036 -16.9232 -5.7964 -14.2930

JOB |

Energies

Energy Value Units
SCF Done: -2215.57429656 Eh
Zero-point correction 0.295200 Eh
Thermal correction to Energy 0.325135 Eh
Thermal correction to Enthalpy 0.326080 Eh
Thermal correction to Gibbs Free Energy 0.230939 Eh
Sum of electronic and zero-point Energies -2215.279097 Eh
Sum of electronic and thermal Energies -2215.249161 Eh
Sum of electronic and thermal Enthalpies -2215.248217 Eh
Sum of electronic and thermal Free Energies -2215.343357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6954 0.2127 3.7903 4.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3492 -177.3696 -165.4832 13.7386 5.4009 -16.6817

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