GENERAL INFO

Title: 000134076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 2 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: -986.908205423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7389 4.9084 2.8682 10.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0760 -87.7142 -91.3827 -9.5373 -9.9646 -5.4427

JOB |

Energies

Energy Value Units
SCF Done: -986.908202840 Eh
Zero-point correction 0.185684 Eh
Thermal correction to Energy 0.200493 Eh
Thermal correction to Enthalpy 0.201437 Eh
Thermal correction to Gibbs Free Energy 0.143079 Eh
Sum of electronic and zero-point Energies -986.722518 Eh
Sum of electronic and thermal Energies -986.707710 Eh
Sum of electronic and thermal Enthalpies -986.706765 Eh
Sum of electronic and thermal Free Energies -986.765123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8184 4.7826 2.8372 10.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5557 -87.1377 -92.3922 -7.6641 -9.3389 -5.5803

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