GENERAL INFO

Title: 000112500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 5 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: -2085.80050545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7938 -3.8564 -2.6441 7.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4238 -197.1695 -179.5823 33.7787 10.1862 0.4749

JOB |

Energies

Energy Value Units
SCF Done: -2085.80036237 Eh
Zero-point correction 0.266089 Eh
Thermal correction to Energy 0.291640 Eh
Thermal correction to Enthalpy 0.292584 Eh
Thermal correction to Gibbs Free Energy 0.206231 Eh
Sum of electronic and zero-point Energies -2085.534273 Eh
Sum of electronic and thermal Energies -2085.508722 Eh
Sum of electronic and thermal Enthalpies -2085.507778 Eh
Sum of electronic and thermal Free Energies -2085.594131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4323 2.7897 2.5062 7.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2122 -185.8626 -177.7342 -30.2402 -7.7015 3.8989

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