GENERAL INFO

Title: 000210342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -881.426208141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8836 -0.1365 0.5101 2.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3485 -81.0273 -91.1439 -0.6403 8.9417 -1.0897

JOB |

Energies

Energy Value Units
SCF Done: -881.426140496 Eh
Zero-point correction 0.253668 Eh
Thermal correction to Energy 0.267626 Eh
Thermal correction to Enthalpy 0.268570 Eh
Thermal correction to Gibbs Free Energy 0.211634 Eh
Sum of electronic and zero-point Energies -881.172473 Eh
Sum of electronic and thermal Energies -881.158515 Eh
Sum of electronic and thermal Enthalpies -881.157571 Eh
Sum of electronic and thermal Free Energies -881.214507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8881 0.3510 0.3620 2.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4177 -82.7447 -89.4894 -5.2463 -7.3534 -3.9481

Report data Creative Commons License
This HTML file Creative Commons License