GENERAL INFO

Title: 000019394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 O 3 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: -1541.66504569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0395 -6.0921 6.5439 10.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2923 -113.1483 -109.8196 -5.1621 -7.7556 4.5525

JOB |

Energies

Energy Value Units
SCF Done: -1541.66504652 Eh
Zero-point correction 0.192633 Eh
Thermal correction to Energy 0.210536 Eh
Thermal correction to Enthalpy 0.211480 Eh
Thermal correction to Gibbs Free Energy 0.145249 Eh
Sum of electronic and zero-point Energies -1541.472414 Eh
Sum of electronic and thermal Energies -1541.454510 Eh
Sum of electronic and thermal Enthalpies -1541.453566 Eh
Sum of electronic and thermal Free Energies -1541.519797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8147 6.4378 6.3802 10.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1864 -113.9794 -110.5342 -6.7687 6.0783 -4.9908

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