GENERAL INFO

Title: 000184549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 3 O 1 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: -1522.95236411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0767 -4.2620 -1.2844 4.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3823 -118.5372 -118.4226 18.9264 0.2214 1.4874

JOB |

Energies

Energy Value Units
SCF Done: -1522.95236190 Eh
Zero-point correction 0.215300 Eh
Thermal correction to Energy 0.232348 Eh
Thermal correction to Enthalpy 0.233292 Eh
Thermal correction to Gibbs Free Energy 0.168449 Eh
Sum of electronic and zero-point Energies -1522.737062 Eh
Sum of electronic and thermal Energies -1522.720014 Eh
Sum of electronic and thermal Enthalpies -1522.719070 Eh
Sum of electronic and thermal Free Energies -1522.783913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1434 3.5373 -2.6992 4.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5739 -118.7370 -118.1380 19.4008 -6.5967 -0.3259

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