GENERAL INFO

Title: 000151144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99458
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: -1121.15942756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7338 -0.1309 4.9003 9.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7326 -96.6451 -105.1436 -1.2381 -11.2037 0.2389

JOB |

Energies

Energy Value Units
SCF Done: -1121.15938110 Eh
Zero-point correction 0.204792 Eh
Thermal correction to Energy 0.222215 Eh
Thermal correction to Enthalpy 0.223159 Eh
Thermal correction to Gibbs Free Energy 0.156066 Eh
Sum of electronic and zero-point Energies -1120.954589 Eh
Sum of electronic and thermal Energies -1120.937166 Eh
Sum of electronic and thermal Enthalpies -1120.936222 Eh
Sum of electronic and thermal Free Energies -1121.003315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7616 1.9887 4.4315 9.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0138 -99.1670 -102.4019 -7.1933 -7.7473 -3.6407

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