GENERAL INFO

Title: 000187531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 N 2 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: -2306.16098121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3939 -0.5122 -0.6057 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1430 -165.2543 -147.9642 -4.2766 26.4909 8.4124

JOB |

Energies

Energy Value Units
SCF Done: -2306.16088177 Eh
Zero-point correction 0.260394 Eh
Thermal correction to Energy 0.285334 Eh
Thermal correction to Enthalpy 0.286278 Eh
Thermal correction to Gibbs Free Energy 0.199940 Eh
Sum of electronic and zero-point Energies -2305.900488 Eh
Sum of electronic and thermal Energies -2305.875548 Eh
Sum of electronic and thermal Enthalpies -2305.874604 Eh
Sum of electronic and thermal Free Energies -2305.960942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4265 0.6862 -0.2617 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7052 -147.1375 -169.6396 -22.8534 -14.3523 -0.4711

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