GENERAL INFO

Title: 000035771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1005.61529929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6154 -3.5110 -2.1910 6.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4525 -89.2580 -80.6987 -7.3098 -2.6730 -0.7920

JOB |

Energies

Energy Value Units
SCF Done: -1005.61528908 Eh
Zero-point correction 0.150071 Eh
Thermal correction to Energy 0.164974 Eh
Thermal correction to Enthalpy 0.165918 Eh
Thermal correction to Gibbs Free Energy 0.106350 Eh
Sum of electronic and zero-point Energies -1005.465218 Eh
Sum of electronic and thermal Energies -1005.450315 Eh
Sum of electronic and thermal Enthalpies -1005.449371 Eh
Sum of electronic and thermal Free Energies -1005.508939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6015 3.5050 -2.2289 6.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2850 -84.2815 -84.8688 7.0671 -0.9563 3.1255

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