GENERAL INFO

Title: 000287873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O2S
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: -1734.31499726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7935 -0.3773 -0.1036 1.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4833 -151.1493 -128.6355 7.9472 -4.2900 -8.9621

JOB |

Energies

Energy Value Units
SCF Done: -1734.31490245 Eh
Zero-point correction 0.255832 Eh
Thermal correction to Energy 0.275512 Eh
Thermal correction to Enthalpy 0.276457 Eh
Thermal correction to Gibbs Free Energy 0.204237 Eh
Sum of electronic and zero-point Energies -1734.059071 Eh
Sum of electronic and thermal Energies -1734.039390 Eh
Sum of electronic and thermal Enthalpies -1734.038446 Eh
Sum of electronic and thermal Free Energies -1734.110666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7965 0.3754 -0.0199 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2124 -123.8164 -151.1844 1.7369 6.1626 -2.3383

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