GENERAL INFO

Title: 000232262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139328
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: -1280.59031973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3472 1.1217 -0.0888 1.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7851 -130.4713 -139.1769 4.1974 -8.1212 0.3426

JOB |

Energies

Energy Value Units
SCF Done: -1280.59036690 Eh
Zero-point correction 0.362110 Eh
Thermal correction to Energy 0.382943 Eh
Thermal correction to Enthalpy 0.383887 Eh
Thermal correction to Gibbs Free Energy 0.309854 Eh
Sum of electronic and zero-point Energies -1280.228257 Eh
Sum of electronic and thermal Energies -1280.207424 Eh
Sum of electronic and thermal Enthalpies -1280.206480 Eh
Sum of electronic and thermal Free Energies -1280.280513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3172 -1.1287 -0.1011 1.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4754 -130.8557 -139.3139 -5.2927 7.3470 1.7425

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