GENERAL INFO

Title: 000279183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175576
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: -1191.77161072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7876 1.8077 -1.8113 5.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4165 -96.8358 -104.4487 -10.6103 -7.6279 1.0430

JOB |

Energies

Energy Value Units
SCF Done: -1191.77162509 Eh
Zero-point correction 0.135552 Eh
Thermal correction to Energy 0.151098 Eh
Thermal correction to Enthalpy 0.152042 Eh
Thermal correction to Gibbs Free Energy 0.092050 Eh
Sum of electronic and zero-point Energies -1191.636073 Eh
Sum of electronic and thermal Energies -1191.620527 Eh
Sum of electronic and thermal Enthalpies -1191.619583 Eh
Sum of electronic and thermal Free Energies -1191.679575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9197 1.3692 -1.8414 5.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3387 -98.3711 -104.6452 -11.4189 -7.4673 -0.0419

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