GENERAL INFO

Title: 000144506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 3 O 1 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: -815.794307158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0021 7.3286 7.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3860 -70.4203 -84.2709 0.0094 -0.0171 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -815.794314384 Eh
Zero-point correction 0.188263 Eh
Thermal correction to Energy 0.197917 Eh
Thermal correction to Enthalpy 0.198861 Eh
Thermal correction to Gibbs Free Energy 0.154099 Eh
Sum of electronic and zero-point Energies -815.606051 Eh
Sum of electronic and thermal Energies -815.596397 Eh
Sum of electronic and thermal Enthalpies -815.595453 Eh
Sum of electronic and thermal Free Energies -815.640216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.0193 -7.3284 7.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3842 -70.4226 -83.6624 0.0023 -0.0156 0.0294

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