GENERAL INFO

Title: 000271107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O3
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: -637.975356179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2178 -1.9325 0.0211 2.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7730 -70.9498 -68.2612 13.7874 0.2636 1.1439

JOB |

Energies

Energy Value Units
SCF Done: -637.975380941 Eh
Zero-point correction 0.123309 Eh
Thermal correction to Energy 0.134442 Eh
Thermal correction to Enthalpy 0.135386 Eh
Thermal correction to Gibbs Free Energy 0.086076 Eh
Sum of electronic and zero-point Energies -637.852072 Eh
Sum of electronic and thermal Energies -637.840939 Eh
Sum of electronic and thermal Enthalpies -637.839995 Eh
Sum of electronic and thermal Free Energies -637.889305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5823 1.6476 0.0065 2.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9455 -78.4176 -68.3337 11.8842 0.0007 -0.0086

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