GENERAL INFO

Title: 000234704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN4S
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: -1617.24762196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5455 -0.8334 -0.9779 5.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1611 -135.3050 -125.7115 -0.9022 -1.0803 6.1996

JOB |

Energies

Energy Value Units
SCF Done: -1617.24750371 Eh
Zero-point correction 0.247471 Eh
Thermal correction to Energy 0.264382 Eh
Thermal correction to Enthalpy 0.265326 Eh
Thermal correction to Gibbs Free Energy 0.199591 Eh
Sum of electronic and zero-point Energies -1617.000033 Eh
Sum of electronic and thermal Energies -1616.983122 Eh
Sum of electronic and thermal Enthalpies -1616.982177 Eh
Sum of electronic and thermal Free Energies -1617.047912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6066 0.4457 -0.8733 5.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4921 -132.9582 -127.7424 -0.1914 -0.8170 -7.4885

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