GENERAL INFO

Title: 000056968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 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: -1509.28994581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8622 -3.6544 -0.6616 3.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3313 -127.4198 -113.9820 0.4640 4.2215 -3.1476

JOB |

Energies

Energy Value Units
SCF Done: -1509.28994044 Eh
Zero-point correction 0.271467 Eh
Thermal correction to Energy 0.290170 Eh
Thermal correction to Enthalpy 0.291114 Eh
Thermal correction to Gibbs Free Energy 0.221105 Eh
Sum of electronic and zero-point Energies -1509.018474 Eh
Sum of electronic and thermal Energies -1508.999771 Eh
Sum of electronic and thermal Enthalpies -1508.998827 Eh
Sum of electronic and thermal Free Energies -1509.068835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8548 -3.6647 -0.6115 3.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7673 -127.4591 -113.9265 -0.1391 4.1279 -3.3527

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