GENERAL INFO

Title: 000086031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 4 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: -1993.69612607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2644 -2.1898 -2.7556 8.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6818 -157.3797 -162.3451 -4.9130 3.2704 -9.3121

JOB |

Energies

Energy Value Units
SCF Done: -1993.69607100 Eh
Zero-point correction 0.266709 Eh
Thermal correction to Energy 0.291606 Eh
Thermal correction to Enthalpy 0.292550 Eh
Thermal correction to Gibbs Free Energy 0.207486 Eh
Sum of electronic and zero-point Energies -1993.429362 Eh
Sum of electronic and thermal Energies -1993.404465 Eh
Sum of electronic and thermal Enthalpies -1993.403521 Eh
Sum of electronic and thermal Free Energies -1993.488585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0088 0.6370 -4.0177 8.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8610 -151.1150 -167.9357 -4.9933 -0.3293 5.2294

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