GENERAL INFO

Title: 000244951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N3OP
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: -972.749795451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5973 0.5652 -1.0774 1.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6267 -94.8476 -103.7089 -0.9977 2.8261 7.6011

JOB |

Energies

Energy Value Units
SCF Done: -972.749775802 Eh
Zero-point correction 0.294821 Eh
Thermal correction to Energy 0.312100 Eh
Thermal correction to Enthalpy 0.313045 Eh
Thermal correction to Gibbs Free Energy 0.249171 Eh
Sum of electronic and zero-point Energies -972.454955 Eh
Sum of electronic and thermal Energies -972.437675 Eh
Sum of electronic and thermal Enthalpies -972.436731 Eh
Sum of electronic and thermal Free Energies -972.500605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5970 0.4231 1.1412 1.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5627 -93.0433 -105.5372 0.5875 2.8729 -6.2072

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