GENERAL INFO

Title: 000068223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -1126.96690473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8047 -0.5183 -0.6083 3.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3485 -111.6596 -125.1820 0.8149 -2.3471 -0.8559

JOB |

Energies

Energy Value Units
SCF Done: -1126.96681829 Eh
Zero-point correction 0.302026 Eh
Thermal correction to Energy 0.319284 Eh
Thermal correction to Enthalpy 0.320228 Eh
Thermal correction to Gibbs Free Energy 0.256814 Eh
Sum of electronic and zero-point Energies -1126.664792 Eh
Sum of electronic and thermal Energies -1126.647534 Eh
Sum of electronic and thermal Enthalpies -1126.646590 Eh
Sum of electronic and thermal Free Energies -1126.710004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2376 -2.0952 -0.5005 3.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1915 -110.9485 -125.0046 -1.8006 2.3094 -1.4905

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