GENERAL INFO

Title: 000013947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1316.62011067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7338 5.3781 1.6476 6.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8274 -142.4172 -131.9449 -23.5372 5.1552 -2.7224

JOB |

Energies

Energy Value Units
SCF Done: -1316.61996632 Eh
Zero-point correction 0.350314 Eh
Thermal correction to Energy 0.371907 Eh
Thermal correction to Enthalpy 0.372851 Eh
Thermal correction to Gibbs Free Energy 0.296599 Eh
Sum of electronic and zero-point Energies -1316.269652 Eh
Sum of electronic and thermal Energies -1316.248059 Eh
Sum of electronic and thermal Enthalpies -1316.247115 Eh
Sum of electronic and thermal Free Energies -1316.323367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7336 4.8692 -2.8145 6.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7302 -140.1140 -134.4678 23.8635 -0.7707 5.1561

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