GENERAL INFO

Title: 000218801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19ClN2OS
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: -1510.45848614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2233 -0.9067 1.9508 2.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3067 -114.8467 -116.7040 6.7123 15.0906 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -1510.45848707 Eh
Zero-point correction 0.291877 Eh
Thermal correction to Energy 0.311520 Eh
Thermal correction to Enthalpy 0.312464 Eh
Thermal correction to Gibbs Free Energy 0.239303 Eh
Sum of electronic and zero-point Energies -1510.166610 Eh
Sum of electronic and thermal Energies -1510.146967 Eh
Sum of electronic and thermal Enthalpies -1510.146023 Eh
Sum of electronic and thermal Free Energies -1510.219184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 0.9775 1.9171 2.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1534 -114.6508 -116.6875 6.3752 -14.7550 0.0877

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