GENERAL INFO

Title: 000208059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -956.547402482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6414 0.9979 2.2892 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9472 -91.8600 -99.0002 -1.6090 2.0889 -3.5791

JOB |

Energies

Energy Value Units
SCF Done: -956.547315010 Eh
Zero-point correction 0.256088 Eh
Thermal correction to Energy 0.271258 Eh
Thermal correction to Enthalpy 0.272202 Eh
Thermal correction to Gibbs Free Energy 0.214179 Eh
Sum of electronic and zero-point Energies -956.291228 Eh
Sum of electronic and thermal Energies -956.276057 Eh
Sum of electronic and thermal Enthalpies -956.275113 Eh
Sum of electronic and thermal Free Energies -956.333136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5793 -2.0497 1.4523 2.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3640 -97.4543 -93.3174 -0.5251 -1.8938 4.1554

Report data Creative Commons License
This HTML file Creative Commons License