GENERAL INFO

Title: 000191232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 5 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: -1605.68251398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8847 0.0116 -1.0077 4.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7857 -144.9492 -153.4175 2.6705 7.3107 11.6140

JOB |

Energies

Energy Value Units
SCF Done: -1605.68260949 Eh
Zero-point correction 0.280915 Eh
Thermal correction to Energy 0.303210 Eh
Thermal correction to Enthalpy 0.304154 Eh
Thermal correction to Gibbs Free Energy 0.228710 Eh
Sum of electronic and zero-point Energies -1605.401695 Eh
Sum of electronic and thermal Energies -1605.379400 Eh
Sum of electronic and thermal Enthalpies -1605.378456 Eh
Sum of electronic and thermal Free Energies -1605.453899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9090 0.3439 0.8155 4.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9496 -146.4625 -152.7800 -3.3486 7.9593 -11.4568

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