GENERAL INFO

Title: 000004926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1166.21846272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9016 -1.9296 -1.1456 2.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8516 -119.5743 -124.4770 2.4030 -1.7139 4.1639

JOB |

Energies

Energy Value Units
SCF Done: -1166.21838725 Eh
Zero-point correction 0.329560 Eh
Thermal correction to Energy 0.348338 Eh
Thermal correction to Enthalpy 0.349282 Eh
Thermal correction to Gibbs Free Energy 0.280733 Eh
Sum of electronic and zero-point Energies -1165.888827 Eh
Sum of electronic and thermal Energies -1165.870049 Eh
Sum of electronic and thermal Enthalpies -1165.869105 Eh
Sum of electronic and thermal Free Energies -1165.937654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6451 -1.3602 -1.1373 2.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2942 -117.3897 -124.2083 2.2923 -3.4630 3.1688

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