GENERAL INFO

Title: 000075972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 3 O 2 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: -1751.31394638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2720 4.6597 2.8033 6.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9374 -127.7970 -148.8577 7.1900 -21.7200 -4.0127

JOB |

Energies

Energy Value Units
SCF Done: -1751.31393814 Eh
Zero-point correction 0.263092 Eh
Thermal correction to Energy 0.284130 Eh
Thermal correction to Enthalpy 0.285074 Eh
Thermal correction to Gibbs Free Energy 0.208824 Eh
Sum of electronic and zero-point Energies -1751.050846 Eh
Sum of electronic and thermal Energies -1751.029808 Eh
Sum of electronic and thermal Enthalpies -1751.028864 Eh
Sum of electronic and thermal Free Energies -1751.105114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1622 4.7245 2.8594 6.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5981 -126.1841 -149.4334 7.0460 -21.9783 -3.9490

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