GENERAL INFO

Title: 000134077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 4 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: -1175.95437857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0163 -1.3817 4.3192 10.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6184 -106.6044 -116.6922 -4.0411 -6.1364 2.1149

JOB |

Energies

Energy Value Units
SCF Done: -1175.95428755 Eh
Zero-point correction 0.274304 Eh
Thermal correction to Energy 0.294644 Eh
Thermal correction to Enthalpy 0.295588 Eh
Thermal correction to Gibbs Free Energy 0.223657 Eh
Sum of electronic and zero-point Energies -1175.679983 Eh
Sum of electronic and thermal Energies -1175.659643 Eh
Sum of electronic and thermal Enthalpies -1175.658699 Eh
Sum of electronic and thermal Free Energies -1175.730631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9940 -1.7125 4.2487 10.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0831 -105.7362 -117.0085 0.2725 4.4811 1.4715

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