GENERAL INFO

Title: 000106270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1769.07499384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7857 -2.7595 2.6409 6.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9771 -134.7811 -137.6184 -4.7032 -20.0537 -3.4869

JOB |

Energies

Energy Value Units
SCF Done: -1769.07496763 Eh
Zero-point correction 0.221938 Eh
Thermal correction to Energy 0.242085 Eh
Thermal correction to Enthalpy 0.243029 Eh
Thermal correction to Gibbs Free Energy 0.171091 Eh
Sum of electronic and zero-point Energies -1768.853030 Eh
Sum of electronic and thermal Energies -1768.832882 Eh
Sum of electronic and thermal Enthalpies -1768.831938 Eh
Sum of electronic and thermal Free Energies -1768.903877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1116 3.2709 -0.8137 6.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8152 -133.7245 -140.4731 15.2150 13.9128 -2.3781

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