GENERAL INFO

Title: 000279169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6NO7P
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: -1191.77244628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6577 4.1741 1.7377 5.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5566 -100.2428 -104.3823 -3.3598 7.8799 -2.3070

JOB |

Energies

Energy Value Units
SCF Done: -1191.77244445 Eh
Zero-point correction 0.135685 Eh
Thermal correction to Energy 0.151181 Eh
Thermal correction to Enthalpy 0.152125 Eh
Thermal correction to Gibbs Free Energy 0.092324 Eh
Sum of electronic and zero-point Energies -1191.636759 Eh
Sum of electronic and thermal Energies -1191.621264 Eh
Sum of electronic and thermal Enthalpies -1191.620319 Eh
Sum of electronic and thermal Free Energies -1191.680120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3755 -4.3325 -1.9123 5.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0693 -100.3895 -104.6899 4.9441 -7.0347 -2.8404

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