GENERAL INFO

Title: 000256565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162597
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: -1243.54807549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4585 2.9763 2.3204 4.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5423 -149.3170 -128.4737 12.8223 7.0660 -8.7323

JOB |

Energies

Energy Value Units
SCF Done: -1243.54815876 Eh
Zero-point correction 0.365282 Eh
Thermal correction to Energy 0.385932 Eh
Thermal correction to Enthalpy 0.386876 Eh
Thermal correction to Gibbs Free Energy 0.311552 Eh
Sum of electronic and zero-point Energies -1243.182876 Eh
Sum of electronic and thermal Energies -1243.162227 Eh
Sum of electronic and thermal Enthalpies -1243.161283 Eh
Sum of electronic and thermal Free Energies -1243.236607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5701 -3.6701 -0.6585 4.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3694 -149.2121 -126.0869 -14.3561 -1.0332 3.5498

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