GENERAL INFO

Title: 000245514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N3OP
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: -814.680304805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0484 3.2086 2.8703 4.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0535 -68.8208 -73.2610 8.6131 5.8150 -5.6028

JOB |

Energies

Energy Value Units
SCF Done: -814.680316911 Eh
Zero-point correction 0.163044 Eh
Thermal correction to Energy 0.174822 Eh
Thermal correction to Enthalpy 0.175766 Eh
Thermal correction to Gibbs Free Energy 0.125091 Eh
Sum of electronic and zero-point Energies -814.517273 Eh
Sum of electronic and thermal Energies -814.505495 Eh
Sum of electronic and thermal Enthalpies -814.504551 Eh
Sum of electronic and thermal Free Energies -814.555226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2260 3.1391 2.8768 4.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2652 -69.0651 -74.2757 6.8568 4.1041 -6.2188

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