GENERAL INFO

Title: 000045748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 3 O 3 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: -1864.51815668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4665 -2.0763 6.5156 6.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1244 -139.1036 -163.1211 -11.6338 -19.9900 3.4998

JOB |

Energies

Energy Value Units
SCF Done: -1864.51819440 Eh
Zero-point correction 0.271966 Eh
Thermal correction to Energy 0.295115 Eh
Thermal correction to Enthalpy 0.296059 Eh
Thermal correction to Gibbs Free Energy 0.217298 Eh
Sum of electronic and zero-point Energies -1864.246229 Eh
Sum of electronic and thermal Energies -1864.223080 Eh
Sum of electronic and thermal Enthalpies -1864.222135 Eh
Sum of electronic and thermal Free Energies -1864.300897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4265 -2.7234 -6.2756 6.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6581 -140.3416 -163.0662 11.5210 -17.5337 -5.2957

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