GENERAL INFO

Title: 000140853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 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: -766.070335107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1774 3.7397 1.6341 4.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9533 -73.7592 -70.3883 -9.7155 -3.9167 -1.4854

JOB |

Energies

Energy Value Units
SCF Done: -766.070367253 Eh
Zero-point correction 0.214359 Eh
Thermal correction to Energy 0.226663 Eh
Thermal correction to Enthalpy 0.227607 Eh
Thermal correction to Gibbs Free Energy 0.173910 Eh
Sum of electronic and zero-point Energies -765.856008 Eh
Sum of electronic and thermal Energies -765.843704 Eh
Sum of electronic and thermal Enthalpies -765.842760 Eh
Sum of electronic and thermal Free Energies -765.896457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6824 3.7468 0.4024 4.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6028 -69.9084 -69.7008 -8.3314 -0.2803 0.6949

Report data Creative Commons License
This HTML file Creative Commons License