GENERAL INFO

Title: 000147690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 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: -969.689287057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6972 -1.3284 2.1839 2.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1270 -78.2686 -94.3793 7.1330 2.8894 1.6677

JOB |

Energies

Energy Value Units
SCF Done: -969.689233758 Eh
Zero-point correction 0.257139 Eh
Thermal correction to Energy 0.275369 Eh
Thermal correction to Enthalpy 0.276314 Eh
Thermal correction to Gibbs Free Energy 0.210969 Eh
Sum of electronic and zero-point Energies -969.432095 Eh
Sum of electronic and thermal Energies -969.413864 Eh
Sum of electronic and thermal Enthalpies -969.412920 Eh
Sum of electronic and thermal Free Energies -969.478265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3505 1.6044 2.0798 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9247 -76.6316 -93.9022 1.6674 -2.7561 -3.3543

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