GENERAL INFO

Title: 000052613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 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: -1192.14318504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8503 -0.3927 5.7980 6.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5123 -127.9305 -129.0044 4.5757 36.2016 7.3303

JOB |

Energies

Energy Value Units
SCF Done: -1192.14304985 Eh
Zero-point correction 0.439124 Eh
Thermal correction to Energy 0.462840 Eh
Thermal correction to Enthalpy 0.463784 Eh
Thermal correction to Gibbs Free Energy 0.381255 Eh
Sum of electronic and zero-point Energies -1191.703926 Eh
Sum of electronic and thermal Energies -1191.680210 Eh
Sum of electronic and thermal Enthalpies -1191.679266 Eh
Sum of electronic and thermal Free Energies -1191.761795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9306 -1.1773 5.6639 6.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3839 -124.0271 -131.6166 13.5904 -31.6523 -6.4541

Report data Creative Commons License
This HTML file Creative Commons License