GENERAL INFO

Title: 000146008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 1 O 4 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: -1043.70279371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6232 -1.0365 1.6032 5.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0203 -83.8592 -93.5848 -1.1118 -7.5627 -2.1952

JOB |

Energies

Energy Value Units
SCF Done: -1043.70279358 Eh
Zero-point correction 0.157952 Eh
Thermal correction to Energy 0.171870 Eh
Thermal correction to Enthalpy 0.172814 Eh
Thermal correction to Gibbs Free Energy 0.115719 Eh
Sum of electronic and zero-point Energies -1043.544842 Eh
Sum of electronic and thermal Energies -1043.530924 Eh
Sum of electronic and thermal Enthalpies -1043.529980 Eh
Sum of electronic and thermal Free Energies -1043.587074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5771 0.5372 1.9444 5.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3212 -84.5916 -94.1717 -2.4756 6.4122 3.5593

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