GENERAL INFO

Title: 000061233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 3 O 7
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: -767.672159709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0434 -1.3248 2.3094 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0523 -75.4334 -69.6560 -3.1749 0.3537 -1.9574

JOB |

Energies

Energy Value Units
SCF Done: -767.672183257 Eh
Zero-point correction 0.080245 Eh
Thermal correction to Energy 0.092130 Eh
Thermal correction to Enthalpy 0.093074 Eh
Thermal correction to Gibbs Free Energy 0.041307 Eh
Sum of electronic and zero-point Energies -767.591938 Eh
Sum of electronic and thermal Energies -767.580054 Eh
Sum of electronic and thermal Enthalpies -767.579109 Eh
Sum of electronic and thermal Free Energies -767.630877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0444 -1.1684 2.3917 2.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8477 -75.0219 -69.4581 -3.3740 0.7054 -1.0935

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