GENERAL INFO

Title: 000189091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 6 O 7 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: -1662.10571744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1843 2.0329 2.2501 4.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6069 -163.8892 -157.6370 -1.3360 -12.5928 -6.0462

JOB |

Energies

Energy Value Units
SCF Done: -1662.10568574 Eh
Zero-point correction 0.317718 Eh
Thermal correction to Energy 0.342850 Eh
Thermal correction to Enthalpy 0.343794 Eh
Thermal correction to Gibbs Free Energy 0.260399 Eh
Sum of electronic and zero-point Energies -1661.787968 Eh
Sum of electronic and thermal Energies -1661.762836 Eh
Sum of electronic and thermal Enthalpies -1661.761892 Eh
Sum of electronic and thermal Free Energies -1661.845287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9408 0.9910 -3.1145 4.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8024 -158.6486 -160.0071 -1.6922 -10.9610 6.7757

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