GENERAL INFO

Title: 000265401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2OS
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: -1280.60239482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6934 -1.6716 1.3567 5.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5965 -129.9381 -138.1897 0.9762 -5.4973 0.4493

JOB |

Energies

Energy Value Units
SCF Done: -1280.60229653 Eh
Zero-point correction 0.360644 Eh
Thermal correction to Energy 0.382418 Eh
Thermal correction to Enthalpy 0.383362 Eh
Thermal correction to Gibbs Free Energy 0.308686 Eh
Sum of electronic and zero-point Energies -1280.241653 Eh
Sum of electronic and thermal Energies -1280.219878 Eh
Sum of electronic and thermal Enthalpies -1280.218934 Eh
Sum of electronic and thermal Free Energies -1280.293610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6216 -1.4190 -1.8133 5.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4320 -130.1219 -137.3005 0.0241 -6.2699 1.9256

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