GENERAL INFO

Title: 000269784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2S
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: -1128.17003130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -4.5630 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6630 -107.5338 -126.5052 -0.0096 0.0000 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1128.17003130 Eh
Zero-point correction 0.323282 Eh
Thermal correction to Energy 0.340776 Eh
Thermal correction to Enthalpy 0.341720 Eh
Thermal correction to Gibbs Free Energy 0.272848 Eh
Sum of electronic and zero-point Energies -1127.846749 Eh
Sum of electronic and thermal Energies -1127.829256 Eh
Sum of electronic and thermal Enthalpies -1127.828312 Eh
Sum of electronic and thermal Free Energies -1127.897184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0045 4.5630 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6631 -107.5338 -126.5414 0.0013 0.0000 0.0165

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