GENERAL INFO

Title: 000096908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1372.85979151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2871 0.1461 2.4246 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3275 -109.6716 -128.0163 -2.0465 -3.6330 -4.2408

JOB |

Energies

Energy Value Units
SCF Done: -1372.85976524 Eh
Zero-point correction 0.321835 Eh
Thermal correction to Energy 0.343647 Eh
Thermal correction to Enthalpy 0.344591 Eh
Thermal correction to Gibbs Free Energy 0.268358 Eh
Sum of electronic and zero-point Energies -1372.537930 Eh
Sum of electronic and thermal Energies -1372.516118 Eh
Sum of electronic and thermal Enthalpies -1372.515174 Eh
Sum of electronic and thermal Free Energies -1372.591407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8597 0.8352 -2.1316 2.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1079 -112.9994 -124.7105 0.7683 1.1386 8.7246

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