GENERAL INFO

Title: 000162326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 29 N 1 O 2 P 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1417.88768810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8398 -1.1744 1.6122 11.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1592 -103.8924 -118.6367 -12.6301 4.9833 -4.8502

JOB |

Energies

Energy Value Units
SCF Done: -1417.88766417 Eh
Zero-point correction 0.401575 Eh
Thermal correction to Energy 0.424962 Eh
Thermal correction to Enthalpy 0.425906 Eh
Thermal correction to Gibbs Free Energy 0.349213 Eh
Sum of electronic and zero-point Energies -1417.486090 Eh
Sum of electronic and thermal Energies -1417.462703 Eh
Sum of electronic and thermal Enthalpies -1417.461758 Eh
Sum of electronic and thermal Free Energies -1417.538452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5173 -2.5175 0.7053 10.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0089 -101.1673 -118.3504 -16.9681 -7.6132 4.3875

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