GENERAL INFO

Title: 000166793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1006.76882475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2298 -2.6673 3.0536 9.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1505 -92.2504 -86.8667 -5.1180 7.9901 3.4747

JOB |

Energies

Energy Value Units
SCF Done: -1006.76879481 Eh
Zero-point correction 0.172670 Eh
Thermal correction to Energy 0.187554 Eh
Thermal correction to Enthalpy 0.188498 Eh
Thermal correction to Gibbs Free Energy 0.128858 Eh
Sum of electronic and zero-point Energies -1006.596125 Eh
Sum of electronic and thermal Energies -1006.581241 Eh
Sum of electronic and thermal Enthalpies -1006.580297 Eh
Sum of electronic and thermal Free Energies -1006.639937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2880 -3.5707 1.6514 9.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3943 -93.0716 -86.2561 -6.4689 5.7099 1.7099

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