GENERAL INFO

Title: 000106109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1917.53555200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4652 0.4081 -1.4647 2.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4148 -141.1396 -155.6895 2.2180 -10.8888 -0.3254

JOB |

Energies

Energy Value Units
SCF Done: -1917.53550629 Eh
Zero-point correction 0.252400 Eh
Thermal correction to Energy 0.276836 Eh
Thermal correction to Enthalpy 0.277780 Eh
Thermal correction to Gibbs Free Energy 0.194585 Eh
Sum of electronic and zero-point Energies -1917.283106 Eh
Sum of electronic and thermal Energies -1917.258670 Eh
Sum of electronic and thermal Enthalpies -1917.257726 Eh
Sum of electronic and thermal Free Energies -1917.340921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5494 0.2828 1.3459 2.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8647 -141.3944 -156.7155 -5.5518 -15.6819 0.1633

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