GENERAL INFO

Title: 000232258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2S
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: -1166.21321164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1812 0.5087 1.4771 1.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0251 -124.6959 -121.7292 1.7382 -2.6060 1.4847

JOB |

Energies

Energy Value Units
SCF Done: -1166.21312015 Eh
Zero-point correction 0.331111 Eh
Thermal correction to Energy 0.349254 Eh
Thermal correction to Enthalpy 0.350198 Eh
Thermal correction to Gibbs Free Energy 0.281910 Eh
Sum of electronic and zero-point Energies -1165.882009 Eh
Sum of electronic and thermal Energies -1165.863866 Eh
Sum of electronic and thermal Enthalpies -1165.862922 Eh
Sum of electronic and thermal Free Energies -1165.931210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 0.2050 1.5432 1.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0310 -125.2317 -121.2089 2.7194 1.4800 0.4553

Report data Creative Commons License
This HTML file Creative Commons License