GENERAL INFO

Title: 000079477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 1 O 3 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: -854.406058848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1918 -2.6923 -0.0004 4.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8712 -66.5562 -75.3085 -5.5656 0.0008 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -854.406060890 Eh
Zero-point correction 0.136320 Eh
Thermal correction to Energy 0.147575 Eh
Thermal correction to Enthalpy 0.148519 Eh
Thermal correction to Gibbs Free Energy 0.098630 Eh
Sum of electronic and zero-point Energies -854.269741 Eh
Sum of electronic and thermal Energies -854.258486 Eh
Sum of electronic and thermal Enthalpies -854.257542 Eh
Sum of electronic and thermal Free Energies -854.307431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2020 -2.6802 0.0004 4.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0650 -67.0501 -75.3086 5.1600 0.0005 -0.0007

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