GENERAL INFO

Title: 000164695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 S 1
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: -1182.26019468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -0.2199 1.4247 1.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3602 -110.1662 -136.0478 0.0190 0.2698 -0.0666

JOB |

Energies

Energy Value Units
SCF Done: -1182.26019471 Eh
Zero-point correction 0.316851 Eh
Thermal correction to Energy 0.336896 Eh
Thermal correction to Enthalpy 0.337840 Eh
Thermal correction to Gibbs Free Energy 0.267603 Eh
Sum of electronic and zero-point Energies -1181.943344 Eh
Sum of electronic and thermal Energies -1181.923298 Eh
Sum of electronic and thermal Enthalpies -1181.922354 Eh
Sum of electronic and thermal Free Energies -1181.992592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.2570 1.4187 1.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3603 -110.1253 -135.5708 -0.0023 0.0538 -0.4131

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