GENERAL INFO

Title: 000030517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 2 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1167.83148694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9247 1.9435 0.3115 2.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8009 -113.3722 -116.4780 -1.8779 -0.6209 10.8380

JOB |

Energies

Energy Value Units
SCF Done: -1167.83147941 Eh
Zero-point correction 0.366430 Eh
Thermal correction to Energy 0.386242 Eh
Thermal correction to Enthalpy 0.387186 Eh
Thermal correction to Gibbs Free Energy 0.318312 Eh
Sum of electronic and zero-point Energies -1167.465050 Eh
Sum of electronic and thermal Energies -1167.445237 Eh
Sum of electronic and thermal Enthalpies -1167.444293 Eh
Sum of electronic and thermal Free Energies -1167.513167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2282 2.1137 0.6541 3.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5222 -103.7209 -125.9295 1.4479 0.4667 -1.1100

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