GENERAL INFO

Title: 000238856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClN5S
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: -1711.80495765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3418 -3.4102 0.3641 6.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0723 -136.5781 -137.5743 -7.9293 -0.6379 -0.2630

JOB |

Energies

Energy Value Units
SCF Done: -1711.80494144 Eh
Zero-point correction 0.290541 Eh
Thermal correction to Energy 0.311765 Eh
Thermal correction to Enthalpy 0.312709 Eh
Thermal correction to Gibbs Free Energy 0.235823 Eh
Sum of electronic and zero-point Energies -1711.514400 Eh
Sum of electronic and thermal Energies -1711.493177 Eh
Sum of electronic and thermal Enthalpies -1711.492233 Eh
Sum of electronic and thermal Free Energies -1711.569119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3943 3.3399 0.2080 6.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6504 -135.8609 -137.5970 -6.4397 1.0480 0.1377

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