GENERAL INFO

Title: 000230071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N6O3P
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: -1128.40270601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7641 4.5943 1.1876 9.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5714 -92.4230 -101.5900 -3.2124 -11.5117 -3.1036

JOB |

Energies

Energy Value Units
SCF Done: -1128.40270164 Eh
Zero-point correction 0.173464 Eh
Thermal correction to Energy 0.189207 Eh
Thermal correction to Enthalpy 0.190151 Eh
Thermal correction to Gibbs Free Energy 0.129825 Eh
Sum of electronic and zero-point Energies -1128.229238 Eh
Sum of electronic and thermal Energies -1128.213495 Eh
Sum of electronic and thermal Enthalpies -1128.212551 Eh
Sum of electronic and thermal Free Energies -1128.272877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8949 4.1815 1.7269 9.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0919 -91.7085 -101.9956 0.1634 -11.7152 -1.4804

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