GENERAL INFO

Title: 000190847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 3 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: -926.916256390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3609 -0.9580 -0.1252 6.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8635 -72.7208 -76.4405 1.2669 -1.3561 0.1127

JOB |

Energies

Energy Value Units
SCF Done: -926.916234139 Eh
Zero-point correction 0.164366 Eh
Thermal correction to Energy 0.177722 Eh
Thermal correction to Enthalpy 0.178667 Eh
Thermal correction to Gibbs Free Energy 0.124266 Eh
Sum of electronic and zero-point Energies -926.751868 Eh
Sum of electronic and thermal Energies -926.738512 Eh
Sum of electronic and thermal Enthalpies -926.737568 Eh
Sum of electronic and thermal Free Energies -926.791968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3810 0.2936 0.7705 6.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4600 -73.5029 -75.9483 2.1113 1.3545 1.2029

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