GENERAL INFO

Title: 000212841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10NO4P
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: -1082.84790980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6371 1.5278 -0.6713 6.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6109 -100.1538 -95.8355 28.3751 -0.9880 -1.5002

JOB |

Energies

Energy Value Units
SCF Done: -1082.84785187 Eh
Zero-point correction 0.186171 Eh
Thermal correction to Energy 0.201102 Eh
Thermal correction to Enthalpy 0.202046 Eh
Thermal correction to Gibbs Free Energy 0.141315 Eh
Sum of electronic and zero-point Energies -1082.661681 Eh
Sum of electronic and thermal Energies -1082.646750 Eh
Sum of electronic and thermal Enthalpies -1082.645806 Eh
Sum of electronic and thermal Free Energies -1082.706537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7507 -1.0395 0.4238 6.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2518 -104.4379 -96.1261 -28.5783 -1.5181 -1.1608

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