GENERAL INFO

Title: 000226679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4O7
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: -900.202571561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 -4.0595 4.0096 5.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6676 -92.8451 -84.5630 -5.7680 -2.1093 0.2907

JOB |

Energies

Energy Value Units
SCF Done: -900.202567575 Eh
Zero-point correction 0.127876 Eh
Thermal correction to Energy 0.143363 Eh
Thermal correction to Enthalpy 0.144307 Eh
Thermal correction to Gibbs Free Energy 0.083884 Eh
Sum of electronic and zero-point Energies -900.074691 Eh
Sum of electronic and thermal Energies -900.059205 Eh
Sum of electronic and thermal Enthalpies -900.058261 Eh
Sum of electronic and thermal Free Energies -900.118684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3701 4.3692 3.6364 5.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3484 -92.9278 -84.6943 -5.7962 3.1945 0.7000

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