GENERAL INFO

Title: 000031846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1748.22306840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7216 -1.0730 -3.3919 5.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4419 -144.3290 -132.8119 -21.4589 -11.7617 2.7022

JOB |

Energies

Energy Value Units
SCF Done: -1748.22308061 Eh
Zero-point correction 0.224592 Eh
Thermal correction to Energy 0.245196 Eh
Thermal correction to Enthalpy 0.246141 Eh
Thermal correction to Gibbs Free Energy 0.175213 Eh
Sum of electronic and zero-point Energies -1747.998489 Eh
Sum of electronic and thermal Energies -1747.977884 Eh
Sum of electronic and thermal Enthalpies -1747.976940 Eh
Sum of electronic and thermal Free Energies -1748.047868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6269 -1.1218 3.4777 5.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7370 -145.2287 -133.5233 20.8224 -10.7491 -1.8073

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