GENERAL INFO

Title: 000095687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 1 O 5 P 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: -1083.18460798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1920 -0.3879 -2.3730 2.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5701 -97.2710 -100.6304 10.0058 15.8155 -5.3858

JOB |

Energies

Energy Value Units
SCF Done: -1083.18463688 Eh
Zero-point correction 0.198142 Eh
Thermal correction to Energy 0.215478 Eh
Thermal correction to Enthalpy 0.216422 Eh
Thermal correction to Gibbs Free Energy 0.151649 Eh
Sum of electronic and zero-point Energies -1082.986495 Eh
Sum of electronic and thermal Energies -1082.969159 Eh
Sum of electronic and thermal Enthalpies -1082.968215 Eh
Sum of electronic and thermal Free Energies -1083.032987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1563 -0.6661 -2.3283 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5804 -98.0802 -99.9424 11.9414 13.1496 -5.4031

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