GENERAL INFO

Title: 000248693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2S
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: -1544.69106004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7207 -2.9190 0.8404 5.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6697 -123.0833 -128.8382 21.6697 0.5420 0.7728

JOB |

Energies

Energy Value Units
SCF Done: -1544.69105945 Eh
Zero-point correction 0.218644 Eh
Thermal correction to Energy 0.234700 Eh
Thermal correction to Enthalpy 0.235645 Eh
Thermal correction to Gibbs Free Energy 0.172479 Eh
Sum of electronic and zero-point Energies -1544.472416 Eh
Sum of electronic and thermal Energies -1544.456359 Eh
Sum of electronic and thermal Enthalpies -1544.455415 Eh
Sum of electronic and thermal Free Energies -1544.518580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8914 2.5849 -0.9516 5.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4969 -120.4029 -128.6211 -22.7546 -1.0825 1.1797

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