GENERAL INFO

Title: 000105470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 N 3 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: -1711.26560367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1942 -1.2186 0.9345 1.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4767 -113.4395 -130.0184 8.7811 -11.7251 -1.0708

JOB |

Energies

Energy Value Units
SCF Done: -1711.26558826 Eh
Zero-point correction 0.237972 Eh
Thermal correction to Energy 0.259716 Eh
Thermal correction to Enthalpy 0.260660 Eh
Thermal correction to Gibbs Free Energy 0.183822 Eh
Sum of electronic and zero-point Energies -1711.027617 Eh
Sum of electronic and thermal Energies -1711.005872 Eh
Sum of electronic and thermal Enthalpies -1711.004928 Eh
Sum of electronic and thermal Free Energies -1711.081766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0881 1.4091 0.7836 1.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9458 -111.7884 -130.5208 7.1141 10.5022 -0.2378

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