GENERAL INFO

Title: 000122265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1242.34592664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3235 -0.9551 1.2264 2.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3784 -122.0905 -141.8981 2.8915 -6.3834 1.4533

JOB |

Energies

Energy Value Units
SCF Done: -1242.34592519 Eh
Zero-point correction 0.339721 Eh
Thermal correction to Energy 0.360368 Eh
Thermal correction to Enthalpy 0.361312 Eh
Thermal correction to Gibbs Free Energy 0.287110 Eh
Sum of electronic and zero-point Energies -1242.006204 Eh
Sum of electronic and thermal Energies -1241.985557 Eh
Sum of electronic and thermal Enthalpies -1241.984613 Eh
Sum of electronic and thermal Free Energies -1242.058815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5607 1.5538 1.1998 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7611 -124.3027 -141.6830 1.2815 2.9639 -4.7435

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