GENERAL INFO

Title: 000256564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2S
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: -1243.54893670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4833 2.5079 2.9555 4.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4568 -147.5710 -130.1880 13.0691 5.1916 -10.2602

JOB |

Energies

Energy Value Units
SCF Done: -1243.54895959 Eh
Zero-point correction 0.365125 Eh
Thermal correction to Energy 0.384931 Eh
Thermal correction to Enthalpy 0.385875 Eh
Thermal correction to Gibbs Free Energy 0.313112 Eh
Sum of electronic and zero-point Energies -1243.183834 Eh
Sum of electronic and thermal Energies -1243.164029 Eh
Sum of electronic and thermal Enthalpies -1243.163085 Eh
Sum of electronic and thermal Free Energies -1243.235847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5874 -3.7718 -0.6924 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7582 -147.5072 -127.0140 -12.9913 3.3189 6.0788

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