GENERAL INFO

Title: 000100524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -1577.78970526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0177 -3.0168 -1.8587 4.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2913 -119.4612 -141.0003 11.4170 -16.4303 2.3832

JOB |

Energies

Energy Value Units
SCF Done: -1577.78971919 Eh
Zero-point correction 0.274166 Eh
Thermal correction to Energy 0.296528 Eh
Thermal correction to Enthalpy 0.297472 Eh
Thermal correction to Gibbs Free Energy 0.219991 Eh
Sum of electronic and zero-point Energies -1577.515553 Eh
Sum of electronic and thermal Energies -1577.493191 Eh
Sum of electronic and thermal Enthalpies -1577.492247 Eh
Sum of electronic and thermal Free Energies -1577.569728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8556 0.2779 2.8964 4.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7958 -138.9599 -124.6714 -20.2159 1.7471 -1.8911

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