GENERAL INFO

Title: 000182917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 4 O 6 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: -2067.95422761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4961 -2.0091 -5.2615 5.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0827 -141.2875 -174.9037 -5.6866 -5.8963 5.0359

JOB |

Energies

Energy Value Units
SCF Done: -2067.95428154 Eh
Zero-point correction 0.265104 Eh
Thermal correction to Energy 0.291616 Eh
Thermal correction to Enthalpy 0.292560 Eh
Thermal correction to Gibbs Free Energy 0.204424 Eh
Sum of electronic and zero-point Energies -2067.689177 Eh
Sum of electronic and thermal Energies -2067.662665 Eh
Sum of electronic and thermal Enthalpies -2067.661721 Eh
Sum of electronic and thermal Free Energies -2067.749857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0588 3.4073 -4.5114 5.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9342 -140.6188 -174.7638 -9.2740 5.6860 4.3582

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