GENERAL INFO

Title: 000208077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -957.738522137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4370 -1.0408 -1.5328 3.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5367 -93.8600 -95.3364 -0.6267 -6.0066 -4.6362

JOB |

Energies

Energy Value Units
SCF Done: -957.738592229 Eh
Zero-point correction 0.280182 Eh
Thermal correction to Energy 0.296656 Eh
Thermal correction to Enthalpy 0.297601 Eh
Thermal correction to Gibbs Free Energy 0.233860 Eh
Sum of electronic and zero-point Energies -957.458411 Eh
Sum of electronic and thermal Energies -957.441936 Eh
Sum of electronic and thermal Enthalpies -957.440992 Eh
Sum of electronic and thermal Free Energies -957.504732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5275 -0.9151 -1.4659 3.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6820 -91.3459 -97.7008 5.1485 3.9112 -2.9545

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