GENERAL INFO

Title: 000026950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1187.48403535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3567 5.6235 -1.3771 6.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0165 -137.9965 -121.2675 2.0996 -14.0020 4.4515

JOB |

Energies

Energy Value Units
SCF Done: -1187.48406861 Eh
Zero-point correction 0.351864 Eh
Thermal correction to Energy 0.373636 Eh
Thermal correction to Enthalpy 0.374580 Eh
Thermal correction to Gibbs Free Energy 0.297330 Eh
Sum of electronic and zero-point Energies -1187.132204 Eh
Sum of electronic and thermal Energies -1187.110433 Eh
Sum of electronic and thermal Enthalpies -1187.109489 Eh
Sum of electronic and thermal Free Energies -1187.186739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6138 -5.6748 0.1991 6.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5951 -139.6239 -121.5417 -6.8840 11.2939 -0.7439

Report data Creative Commons License
This HTML file Creative Commons License