GENERAL INFO

Title: 000251788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N3OP
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: -970.475289620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8268 -2.2966 -1.4767 4.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1367 -99.6523 -93.6972 2.2226 3.1143 -2.9467

JOB |

Energies

Energy Value Units
SCF Done: -970.475247442 Eh
Zero-point correction 0.253965 Eh
Thermal correction to Energy 0.269758 Eh
Thermal correction to Enthalpy 0.270702 Eh
Thermal correction to Gibbs Free Energy 0.207907 Eh
Sum of electronic and zero-point Energies -970.221282 Eh
Sum of electronic and thermal Energies -970.205489 Eh
Sum of electronic and thermal Enthalpies -970.204545 Eh
Sum of electronic and thermal Free Energies -970.267341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9536 -2.5409 0.1108 4.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4427 -100.4223 -92.7446 2.3329 0.0951 0.4963

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