GENERAL INFO

Title: 000256554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2S
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: -1624.42294717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8908 3.1387 -1.2226 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7442 -141.8381 -130.9328 22.3016 2.3616 6.3543

JOB |

Energies

Energy Value Units
SCF Done: -1624.42296231 Eh
Zero-point correction 0.300523 Eh
Thermal correction to Energy 0.319267 Eh
Thermal correction to Enthalpy 0.320211 Eh
Thermal correction to Gibbs Free Energy 0.250616 Eh
Sum of electronic and zero-point Energies -1624.122440 Eh
Sum of electronic and thermal Energies -1624.103696 Eh
Sum of electronic and thermal Enthalpies -1624.102751 Eh
Sum of electronic and thermal Free Energies -1624.172346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7781 -3.1039 1.4585 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9238 -139.0085 -131.5950 -22.7654 -0.9538 6.1627

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