GENERAL INFO

Title: 000279170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175592
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: -1191.76203831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8455 0.9447 -1.1853 3.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4372 -107.4528 -99.0179 -15.1654 6.9824 -4.5407

JOB |

Energies

Energy Value Units
SCF Done: -1191.76204796 Eh
Zero-point correction 0.133918 Eh
Thermal correction to Energy 0.149395 Eh
Thermal correction to Enthalpy 0.150339 Eh
Thermal correction to Gibbs Free Energy 0.089008 Eh
Sum of electronic and zero-point Energies -1191.628130 Eh
Sum of electronic and thermal Energies -1191.612653 Eh
Sum of electronic and thermal Enthalpies -1191.611709 Eh
Sum of electronic and thermal Free Energies -1191.673040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8050 -0.9200 1.2964 3.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1651 -108.6593 -98.7566 14.4595 -8.3480 -3.4740

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