GENERAL INFO

Title: 000265763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2OS
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: -1014.28652563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6923 3.2300 -0.5280 3.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5013 -101.5890 -99.4118 -3.2564 3.0609 4.0497

JOB |

Energies

Energy Value Units
SCF Done: -1014.28646185 Eh
Zero-point correction 0.322602 Eh
Thermal correction to Energy 0.339460 Eh
Thermal correction to Enthalpy 0.340405 Eh
Thermal correction to Gibbs Free Energy 0.274843 Eh
Sum of electronic and zero-point Energies -1013.963860 Eh
Sum of electronic and thermal Energies -1013.947002 Eh
Sum of electronic and thermal Enthalpies -1013.946057 Eh
Sum of electronic and thermal Free Energies -1014.011619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1861 2.8470 -1.2963 3.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6123 -100.9373 -101.7229 -3.8649 3.4573 5.0641

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