GENERAL INFO

Title: 000268111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NOS
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: -995.790145185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3202 -1.5061 1.0422 1.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9803 -95.4509 -99.1188 -5.7444 -4.8366 2.0731

JOB |

Energies

Energy Value Units
SCF Done: -995.790096810 Eh
Zero-point correction 0.286227 Eh
Thermal correction to Energy 0.302544 Eh
Thermal correction to Enthalpy 0.303488 Eh
Thermal correction to Gibbs Free Energy 0.241661 Eh
Sum of electronic and zero-point Energies -995.503870 Eh
Sum of electronic and thermal Energies -995.487553 Eh
Sum of electronic and thermal Enthalpies -995.486609 Eh
Sum of electronic and thermal Free Energies -995.548436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3864 1.5217 0.9962 1.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0060 -99.4147 -98.3329 -5.4166 5.7239 -0.1160

Report data Creative Commons License
This HTML file Creative Commons License