GENERAL INFO

Title: 000185001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -948.907933514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 0.4815 -2.7315 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8606 -82.1868 -89.6403 -8.4759 -7.4849 -2.0256

JOB |

Energies

Energy Value Units
SCF Done: -948.907931779 Eh
Zero-point correction 0.180725 Eh
Thermal correction to Energy 0.195506 Eh
Thermal correction to Enthalpy 0.196450 Eh
Thermal correction to Gibbs Free Energy 0.135742 Eh
Sum of electronic and zero-point Energies -948.727207 Eh
Sum of electronic and thermal Energies -948.712426 Eh
Sum of electronic and thermal Enthalpies -948.711481 Eh
Sum of electronic and thermal Free Energies -948.772189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2601 1.0467 -2.5901 2.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8886 -82.8936 -90.0955 -4.9088 -8.7236 -1.6114

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