GENERAL INFO

Title: 000077322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 2 O 4 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: -1540.99187638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0964 0.5805 2.7194 4.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2208 -133.5010 -128.4659 -0.3584 6.7694 -3.7093

JOB |

Energies

Energy Value Units
SCF Done: -1540.99183765 Eh
Zero-point correction 0.288901 Eh
Thermal correction to Energy 0.312637 Eh
Thermal correction to Enthalpy 0.313582 Eh
Thermal correction to Gibbs Free Energy 0.233145 Eh
Sum of electronic and zero-point Energies -1540.702936 Eh
Sum of electronic and thermal Energies -1540.679200 Eh
Sum of electronic and thermal Enthalpies -1540.678256 Eh
Sum of electronic and thermal Free Energies -1540.758693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2935 0.4087 -2.5119 4.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6936 -133.1807 -129.7883 1.7298 3.7813 3.9399

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