GENERAL INFO

Title: 000181618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -803.186560607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6889 -1.2879 -0.4593 2.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8079 -73.2521 -71.6686 0.4100 -1.8454 -1.0993

JOB |

Energies

Energy Value Units
SCF Done: -803.186504976 Eh
Zero-point correction 0.213515 Eh
Thermal correction to Energy 0.226950 Eh
Thermal correction to Enthalpy 0.227894 Eh
Thermal correction to Gibbs Free Energy 0.170628 Eh
Sum of electronic and zero-point Energies -802.972990 Eh
Sum of electronic and thermal Energies -802.959555 Eh
Sum of electronic and thermal Enthalpies -802.958611 Eh
Sum of electronic and thermal Free Energies -803.015877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7015 -0.0794 -1.3495 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5839 -70.8758 -73.9196 2.4045 0.2419 -0.6080

Report data Creative Commons License
This HTML file Creative Commons License