GENERAL INFO

Title: 000148946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1942.82239543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0484 -1.7747 0.8010 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6272 -152.5668 -162.4035 17.6393 -15.3910 6.6844

JOB |

Energies

Energy Value Units
SCF Done: -1942.82240575 Eh
Zero-point correction 0.313708 Eh
Thermal correction to Energy 0.338216 Eh
Thermal correction to Enthalpy 0.339160 Eh
Thermal correction to Gibbs Free Energy 0.256796 Eh
Sum of electronic and zero-point Energies -1942.508698 Eh
Sum of electronic and thermal Energies -1942.484189 Eh
Sum of electronic and thermal Enthalpies -1942.483245 Eh
Sum of electronic and thermal Free Energies -1942.565609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2595 -1.1499 -1.0651 3.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7895 -148.7978 -164.3307 0.7544 -18.3053 -2.2322

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