GENERAL INFO

Title: 000176049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 1 O 4 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: -968.792979360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2177 2.2822 -0.3655 2.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5318 -89.0104 -79.7633 5.8295 -5.2741 -0.6934

JOB |

Energies

Energy Value Units
SCF Done: -968.792979756 Eh
Zero-point correction 0.167759 Eh
Thermal correction to Energy 0.182376 Eh
Thermal correction to Enthalpy 0.183320 Eh
Thermal correction to Gibbs Free Energy 0.125468 Eh
Sum of electronic and zero-point Energies -968.625221 Eh
Sum of electronic and thermal Energies -968.610604 Eh
Sum of electronic and thermal Enthalpies -968.609660 Eh
Sum of electronic and thermal Free Energies -968.667512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2225 1.7438 1.5130 2.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7551 -86.8447 -81.8598 -2.7361 -7.9335 -3.8118

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