GENERAL INFO

Title: 000033859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 4 O 5 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: -2107.01677231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 3.7519 4.4645 6.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4701 -184.6301 -176.5814 34.3711 -44.7178 3.7907

JOB |

Energies

Energy Value Units
SCF Done: -2107.01677475 Eh
Zero-point correction 0.282186 Eh
Thermal correction to Energy 0.307958 Eh
Thermal correction to Enthalpy 0.308903 Eh
Thermal correction to Gibbs Free Energy 0.223253 Eh
Sum of electronic and zero-point Energies -2106.734589 Eh
Sum of electronic and thermal Energies -2106.708816 Eh
Sum of electronic and thermal Enthalpies -2106.707872 Eh
Sum of electronic and thermal Free Energies -2106.793522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8921 -3.4142 4.7711 6.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4437 -186.6522 -175.0696 38.3021 41.8087 -2.1771

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