GENERAL INFO

Title: 000001199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 1 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: -1792.25931129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9620 -1.4377 -2.4992 4.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0817 -147.1608 -149.3579 -8.5206 -5.3785 -15.9038

JOB |

Energies

Energy Value Units
SCF Done: -1792.25937938 Eh
Zero-point correction 0.258483 Eh
Thermal correction to Energy 0.279899 Eh
Thermal correction to Enthalpy 0.280843 Eh
Thermal correction to Gibbs Free Energy 0.204159 Eh
Sum of electronic and zero-point Energies -1792.000897 Eh
Sum of electronic and thermal Energies -1791.979481 Eh
Sum of electronic and thermal Enthalpies -1791.978537 Eh
Sum of electronic and thermal Free Energies -1792.055220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6112 2.5018 -2.0017 4.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8838 -158.2935 -141.5582 -2.6893 1.1200 15.1620

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