GENERAL INFO

Title: 000240850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148345
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: -920.651798497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1616 -1.0955 -0.1289 1.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9674 -90.5975 -94.7817 -0.3697 1.3249 -3.0728

JOB |

Energies

Energy Value Units
SCF Done: -920.651840210 Eh
Zero-point correction 0.285446 Eh
Thermal correction to Energy 0.299515 Eh
Thermal correction to Enthalpy 0.300459 Eh
Thermal correction to Gibbs Free Energy 0.241925 Eh
Sum of electronic and zero-point Energies -920.366394 Eh
Sum of electronic and thermal Energies -920.352325 Eh
Sum of electronic and thermal Enthalpies -920.351381 Eh
Sum of electronic and thermal Free Energies -920.409915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1682 -1.0239 0.3883 1.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8536 -89.2472 -95.9833 0.4942 1.1863 1.9163

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