GENERAL INFO

Title: 000221559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NS
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: -920.656381692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4104 -1.9584 1.6809 2.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1262 -94.7932 -93.5860 -2.8098 -2.2363 4.5726

JOB |

Energies

Energy Value Units
SCF Done: -920.656378115 Eh
Zero-point correction 0.281124 Eh
Thermal correction to Energy 0.296933 Eh
Thermal correction to Enthalpy 0.297877 Eh
Thermal correction to Gibbs Free Energy 0.234990 Eh
Sum of electronic and zero-point Energies -920.375254 Eh
Sum of electronic and thermal Energies -920.359446 Eh
Sum of electronic and thermal Enthalpies -920.358501 Eh
Sum of electronic and thermal Free Energies -920.421388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4217 1.9530 1.6844 2.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9441 -94.4444 -93.6580 -3.1264 1.9603 -4.4437

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