GENERAL INFO

Title: 000243164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN4OS
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: -1808.93933889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9261 2.6327 -1.7366 6.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0865 -160.8310 -151.2197 7.7045 -8.1143 -1.8931

JOB |

Energies

Energy Value Units
SCF Done: -1808.93924632 Eh
Zero-point correction 0.313911 Eh
Thermal correction to Energy 0.333360 Eh
Thermal correction to Enthalpy 0.334305 Eh
Thermal correction to Gibbs Free Energy 0.263581 Eh
Sum of electronic and zero-point Energies -1808.625335 Eh
Sum of electronic and thermal Energies -1808.605886 Eh
Sum of electronic and thermal Enthalpies -1808.604942 Eh
Sum of electronic and thermal Free Energies -1808.675665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0365 -2.8686 -0.6333 6.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2338 -157.1768 -153.3274 9.7365 5.2132 5.0093

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