GENERAL INFO

Title: 000177971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 5 O 7 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: -2160.27295013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9196 -1.7426 -1.9656 4.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3978 -178.3994 -146.2493 -2.7706 -0.1942 -6.1814

JOB |

Energies

Energy Value Units
SCF Done: -2160.27287944 Eh
Zero-point correction 0.278179 Eh
Thermal correction to Energy 0.306972 Eh
Thermal correction to Enthalpy 0.307916 Eh
Thermal correction to Gibbs Free Energy 0.214922 Eh
Sum of electronic and zero-point Energies -2159.994701 Eh
Sum of electronic and thermal Energies -2159.965908 Eh
Sum of electronic and thermal Enthalpies -2159.964964 Eh
Sum of electronic and thermal Free Energies -2160.057957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9212 2.5482 -2.6900 4.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8802 -146.8811 -180.1878 5.6110 -0.5042 -0.2543

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