GENERAL INFO

Title: 000259013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClN3S
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: -1598.77713689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0346 -0.8099 0.7555 1.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2947 -121.2459 -135.4156 10.1313 -0.6994 0.1236

JOB |

Energies

Energy Value Units
SCF Done: -1598.77710297 Eh
Zero-point correction 0.211247 Eh
Thermal correction to Energy 0.228223 Eh
Thermal correction to Enthalpy 0.229167 Eh
Thermal correction to Gibbs Free Energy 0.162361 Eh
Sum of electronic and zero-point Energies -1598.565856 Eh
Sum of electronic and thermal Energies -1598.548880 Eh
Sum of electronic and thermal Enthalpies -1598.547936 Eh
Sum of electronic and thermal Free Energies -1598.614742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0284 -0.9043 0.6482 1.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5377 -121.6195 -135.0575 10.4538 0.1867 1.8966

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