GENERAL INFO

Title: 000135414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 3 O 1 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: -1751.30280288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6108 0.8454 1.3373 9.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0475 -125.6691 -151.8299 -3.8854 4.9370 -0.6065

JOB |

Energies

Energy Value Units
SCF Done: -1751.30279422 Eh
Zero-point correction 0.252809 Eh
Thermal correction to Energy 0.272176 Eh
Thermal correction to Enthalpy 0.273120 Eh
Thermal correction to Gibbs Free Energy 0.202489 Eh
Sum of electronic and zero-point Energies -1751.049985 Eh
Sum of electronic and thermal Energies -1751.030618 Eh
Sum of electronic and thermal Enthalpies -1751.029674 Eh
Sum of electronic and thermal Free Energies -1751.100305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2742 -2.7504 -1.1443 9.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3670 -124.8635 -151.7436 -0.8867 -4.7665 -2.4170

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