GENERAL INFO

Title: 000157763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -967.513813281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6204 2.2946 -0.9685 3.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5669 -85.4940 -76.0387 9.3280 -3.1788 0.6191

JOB |

Energies

Energy Value Units
SCF Done: -967.513822972 Eh
Zero-point correction 0.145437 Eh
Thermal correction to Energy 0.158716 Eh
Thermal correction to Enthalpy 0.159661 Eh
Thermal correction to Gibbs Free Energy 0.104666 Eh
Sum of electronic and zero-point Energies -967.368386 Eh
Sum of electronic and thermal Energies -967.355107 Eh
Sum of electronic and thermal Enthalpies -967.354162 Eh
Sum of electronic and thermal Free Energies -967.409157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6847 -2.2253 0.9536 3.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9695 -85.9201 -76.2957 -8.7414 3.8947 1.2144

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