GENERAL INFO

Title: 000117539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 2 O 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: -1503.92197487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0067 2.0981 -0.5598 3.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8628 -110.2516 -123.5700 3.7875 3.8887 6.7605

JOB |

Energies

Energy Value Units
SCF Done: -1503.92188497 Eh
Zero-point correction 0.291416 Eh
Thermal correction to Energy 0.313914 Eh
Thermal correction to Enthalpy 0.314859 Eh
Thermal correction to Gibbs Free Energy 0.236555 Eh
Sum of electronic and zero-point Energies -1503.630469 Eh
Sum of electronic and thermal Energies -1503.607971 Eh
Sum of electronic and thermal Enthalpies -1503.607026 Eh
Sum of electronic and thermal Free Energies -1503.685330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9117 -1.9598 1.2006 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7815 -107.4404 -125.9103 -4.1507 -2.6910 3.7564

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