GENERAL INFO

Title: 000101812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 O 6 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: -1453.16775498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4098 2.3701 -5.1677 5.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6445 -121.0826 -142.1926 4.2815 -3.7975 1.4497

JOB |

Energies

Energy Value Units
SCF Done: -1453.16773444 Eh
Zero-point correction 0.239948 Eh
Thermal correction to Energy 0.260254 Eh
Thermal correction to Enthalpy 0.261198 Eh
Thermal correction to Gibbs Free Energy 0.188780 Eh
Sum of electronic and zero-point Energies -1452.927786 Eh
Sum of electronic and thermal Energies -1452.907481 Eh
Sum of electronic and thermal Enthalpies -1452.906536 Eh
Sum of electronic and thermal Free Energies -1452.978954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3549 1.9401 -5.3480 5.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2399 -120.2100 -142.7800 3.2182 -2.3526 -0.9160

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