GENERAL INFO

Title: 000247166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NOS
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: -879.191016001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7589 -1.0931 3.3658 5.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4367 -89.7969 -84.2374 -3.5379 -10.0155 -2.5047

JOB |

Energies

Energy Value Units
SCF Done: -879.191016315 Eh
Zero-point correction 0.220888 Eh
Thermal correction to Energy 0.234842 Eh
Thermal correction to Enthalpy 0.235786 Eh
Thermal correction to Gibbs Free Energy 0.179292 Eh
Sum of electronic and zero-point Energies -878.970128 Eh
Sum of electronic and thermal Energies -878.956174 Eh
Sum of electronic and thermal Enthalpies -878.955230 Eh
Sum of electronic and thermal Free Energies -879.011724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1283 -1.4486 2.7413 5.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3675 -91.1138 -81.8744 -8.6408 4.2824 -3.1654

Report data Creative Commons License
This HTML file Creative Commons License