GENERAL INFO

Title: 000133913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1543.15744932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3481 -0.5074 -3.3874 3.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5442 -122.0074 -131.0433 -7.7651 -1.1315 -1.8325

JOB |

Energies

Energy Value Units
SCF Done: -1543.15744915 Eh
Zero-point correction 0.318403 Eh
Thermal correction to Energy 0.342039 Eh
Thermal correction to Enthalpy 0.342983 Eh
Thermal correction to Gibbs Free Energy 0.260243 Eh
Sum of electronic and zero-point Energies -1542.839046 Eh
Sum of electronic and thermal Energies -1542.815410 Eh
Sum of electronic and thermal Enthalpies -1542.814466 Eh
Sum of electronic and thermal Free Energies -1542.897206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3506 -0.9967 3.2765 3.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7860 -123.4038 -129.6827 7.4304 -1.0522 2.3766

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