GENERAL INFO

Title: 000001629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1042.74977898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8022 3.1203 -0.1308 3.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5719 -77.0235 -91.8646 4.8421 -4.9126 2.0132

JOB |

Energies

Energy Value Units
SCF Done: -1042.74977996 Eh
Zero-point correction 0.149437 Eh
Thermal correction to Energy 0.164013 Eh
Thermal correction to Enthalpy 0.164957 Eh
Thermal correction to Gibbs Free Energy 0.105734 Eh
Sum of electronic and zero-point Energies -1042.600343 Eh
Sum of electronic and thermal Energies -1042.585767 Eh
Sum of electronic and thermal Enthalpies -1042.584823 Eh
Sum of electronic and thermal Free Energies -1042.644046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7914 -3.1198 -0.1940 3.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9813 -76.9178 -91.9870 5.6914 5.0303 -1.8375

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