GENERAL INFO

Title: 000232715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2S
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: -1244.72187630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 -0.5612 1.3127 1.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4017 -132.1424 -140.4361 8.5455 -5.2883 -2.1566

JOB |

Energies

Energy Value Units
SCF Done: -1244.72185123 Eh
Zero-point correction 0.384979 Eh
Thermal correction to Energy 0.405685 Eh
Thermal correction to Enthalpy 0.406629 Eh
Thermal correction to Gibbs Free Energy 0.332838 Eh
Sum of electronic and zero-point Energies -1244.336872 Eh
Sum of electronic and thermal Energies -1244.316167 Eh
Sum of electronic and thermal Enthalpies -1244.315222 Eh
Sum of electronic and thermal Free Energies -1244.389013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 0.7091 1.2410 1.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5518 -131.9577 -141.2777 9.1371 3.8569 0.7674

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