GENERAL INFO

Title: 000216995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2S
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: -1167.39519699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6073 -1.4286 0.4103 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4308 -119.6800 -122.1098 1.2143 -0.2101 6.2544

JOB |

Energies

Energy Value Units
SCF Done: -1167.39525576 Eh
Zero-point correction 0.352291 Eh
Thermal correction to Energy 0.371402 Eh
Thermal correction to Enthalpy 0.372346 Eh
Thermal correction to Gibbs Free Energy 0.304133 Eh
Sum of electronic and zero-point Energies -1167.042964 Eh
Sum of electronic and thermal Energies -1167.023854 Eh
Sum of electronic and thermal Enthalpies -1167.022910 Eh
Sum of electronic and thermal Free Energies -1167.091122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 -0.8239 0.3324 2.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7956 -120.3693 -121.8059 -1.7207 -2.0971 5.9991

Report data Creative Commons License
This HTML file Creative Commons License