GENERAL INFO

Title: 000001950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 1 O 5 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: -1121.26370017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9560 1.6931 2.5501 3.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6215 -96.4430 -107.1323 3.3477 6.3480 -3.0191

JOB |

Energies

Energy Value Units
SCF Done: -1121.26366205 Eh
Zero-point correction 0.206792 Eh
Thermal correction to Energy 0.223128 Eh
Thermal correction to Enthalpy 0.224072 Eh
Thermal correction to Gibbs Free Energy 0.160055 Eh
Sum of electronic and zero-point Energies -1121.056870 Eh
Sum of electronic and thermal Energies -1121.040534 Eh
Sum of electronic and thermal Enthalpies -1121.039590 Eh
Sum of electronic and thermal Free Energies -1121.103607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 2.0136 -2.3346 3.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3558 -97.7361 -106.4286 -2.5932 4.2588 4.5531

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