GENERAL INFO

Title: 000043545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1044.85450510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1901 -1.4609 -3.3228 6.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8088 -84.2504 -96.4034 1.3561 -12.7421 -0.2040

JOB |

Energies

Energy Value Units
SCF Done: -1044.85450907 Eh
Zero-point correction 0.177990 Eh
Thermal correction to Energy 0.194595 Eh
Thermal correction to Enthalpy 0.195539 Eh
Thermal correction to Gibbs Free Energy 0.130997 Eh
Sum of electronic and zero-point Energies -1044.676519 Eh
Sum of electronic and thermal Energies -1044.659914 Eh
Sum of electronic and thermal Enthalpies -1044.658970 Eh
Sum of electronic and thermal Free Energies -1044.723512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2570 1.5901 3.1546 6.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5844 -84.1055 -96.7895 -0.4673 11.3909 -1.0083

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