GENERAL INFO

Title: 000231335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN3S
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: -1523.92217049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0569 -0.0270 -0.1414 2.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6816 -111.5304 -112.3192 3.4812 -0.4711 4.9255

JOB |

Energies

Energy Value Units
SCF Done: -1523.92207743 Eh
Zero-point correction 0.224873 Eh
Thermal correction to Energy 0.241070 Eh
Thermal correction to Enthalpy 0.242015 Eh
Thermal correction to Gibbs Free Energy 0.178676 Eh
Sum of electronic and zero-point Energies -1523.697205 Eh
Sum of electronic and thermal Energies -1523.681007 Eh
Sum of electronic and thermal Enthalpies -1523.680063 Eh
Sum of electronic and thermal Free Energies -1523.743401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0288 0.3531 -0.0938 2.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5768 -109.1838 -116.0388 -4.3454 1.7160 3.8383

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