GENERAL INFO

Title: 000125632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 4 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: -1398.14079972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2735 -1.1685 -5.8386 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4940 -102.0203 -128.4576 -17.6828 17.5991 0.1256

JOB |

Energies

Energy Value Units
SCF Done: -1398.14080133 Eh
Zero-point correction 0.236969 Eh
Thermal correction to Energy 0.257377 Eh
Thermal correction to Enthalpy 0.258321 Eh
Thermal correction to Gibbs Free Energy 0.186765 Eh
Sum of electronic and zero-point Energies -1397.903832 Eh
Sum of electronic and thermal Energies -1397.883425 Eh
Sum of electronic and thermal Enthalpies -1397.882480 Eh
Sum of electronic and thermal Free Energies -1397.954036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1152 -1.1539 5.9007 6.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1133 -101.2256 -128.2439 17.0996 15.2662 1.7842

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