GENERAL INFO

Title: 000002684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 1 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: -918.500372050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2554 0.5546 1.0362 1.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3791 -86.1782 -89.4108 5.6351 -5.5074 -2.6097

JOB |

Energies

Energy Value Units
SCF Done: -918.500331609 Eh
Zero-point correction 0.258430 Eh
Thermal correction to Energy 0.270446 Eh
Thermal correction to Enthalpy 0.271390 Eh
Thermal correction to Gibbs Free Energy 0.220603 Eh
Sum of electronic and zero-point Energies -918.241901 Eh
Sum of electronic and thermal Energies -918.229886 Eh
Sum of electronic and thermal Enthalpies -918.228942 Eh
Sum of electronic and thermal Free Energies -918.279728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3025 0.4716 1.0188 1.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3370 -85.3628 -89.5992 5.3212 -5.5196 -2.7901

Report data Creative Commons License
This HTML file Creative Commons License