GENERAL INFO

Title: 000212122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2N2S
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: -2042.14431252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7130 -0.7327 0.0664 2.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3358 -132.7473 -148.6358 -5.6069 0.2709 -0.5863

JOB |

Energies

Energy Value Units
SCF Done: -2042.14432605 Eh
Zero-point correction 0.214236 Eh
Thermal correction to Energy 0.232444 Eh
Thermal correction to Enthalpy 0.233388 Eh
Thermal correction to Gibbs Free Energy 0.164236 Eh
Sum of electronic and zero-point Energies -2041.930090 Eh
Sum of electronic and thermal Energies -2041.911882 Eh
Sum of electronic and thermal Enthalpies -2041.910938 Eh
Sum of electronic and thermal Free Energies -2041.980090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7589 -0.5370 0.0000 2.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5387 -131.9568 -148.6540 5.0045 0.1701 -0.1287

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