GENERAL INFO

Title: 000234666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2S
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: -1467.44075336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9487 -2.2741 0.1487 2.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2656 -98.7440 -119.6692 10.3109 -0.6767 -1.4503

JOB |

Energies

Energy Value Units
SCF Done: -1467.44079078 Eh
Zero-point correction 0.186814 Eh
Thermal correction to Energy 0.200721 Eh
Thermal correction to Enthalpy 0.201665 Eh
Thermal correction to Gibbs Free Energy 0.144568 Eh
Sum of electronic and zero-point Energies -1467.253977 Eh
Sum of electronic and thermal Energies -1467.240070 Eh
Sum of electronic and thermal Enthalpies -1467.239126 Eh
Sum of electronic and thermal Free Energies -1467.296223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1165 2.1240 0.0011 2.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4395 -97.4391 -119.7695 8.6620 0.0079 0.0255

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