GENERAL INFO

Title: 000192501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1880.70339363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3699 1.9087 -7.3888 10.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7294 -164.2091 -152.5443 -2.5435 -8.1850 6.6699

JOB |

Energies

Energy Value Units
SCF Done: -1880.70342313 Eh
Zero-point correction 0.274101 Eh
Thermal correction to Energy 0.297293 Eh
Thermal correction to Enthalpy 0.298237 Eh
Thermal correction to Gibbs Free Energy 0.219171 Eh
Sum of electronic and zero-point Energies -1880.429322 Eh
Sum of electronic and thermal Energies -1880.406130 Eh
Sum of electronic and thermal Enthalpies -1880.405186 Eh
Sum of electronic and thermal Free Energies -1880.484252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8907 3.7685 7.1317 10.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1171 -164.5138 -152.5465 3.1234 -9.5232 -2.6072

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