GENERAL INFO

Title: 000218904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19ClN2OS
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: -1662.71470770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2781 -0.7285 2.1556 2.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1074 -126.3169 -146.9764 -14.9205 -13.0324 2.9491

JOB |

Energies

Energy Value Units
SCF Done: -1662.71483103 Eh
Zero-point correction 0.319752 Eh
Thermal correction to Energy 0.340065 Eh
Thermal correction to Enthalpy 0.341009 Eh
Thermal correction to Gibbs Free Energy 0.268232 Eh
Sum of electronic and zero-point Energies -1662.395079 Eh
Sum of electronic and thermal Energies -1662.374766 Eh
Sum of electronic and thermal Enthalpies -1662.373822 Eh
Sum of electronic and thermal Free Energies -1662.446599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2747 1.1262 -1.9781 2.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7635 -127.4836 -144.2474 11.8294 15.2968 6.4283

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