GENERAL INFO

Title: 000001042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 9 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: -1477.13609618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8166 -0.9382 1.1693 2.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8611 -155.1735 -121.9036 -2.7503 0.7211 11.2871

JOB |

Energies

Energy Value Units
SCF Done: -1477.13605736 Eh
Zero-point correction 0.240716 Eh
Thermal correction to Energy 0.262456 Eh
Thermal correction to Enthalpy 0.263400 Eh
Thermal correction to Gibbs Free Energy 0.187285 Eh
Sum of electronic and zero-point Energies -1476.895342 Eh
Sum of electronic and thermal Energies -1476.873601 Eh
Sum of electronic and thermal Enthalpies -1476.872657 Eh
Sum of electronic and thermal Free Energies -1476.948773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8696 -0.8592 -1.1448 2.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2173 -156.5783 -119.5562 6.7227 2.1685 -5.9247

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