GENERAL INFO

Title: 000072690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 4 O 3
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: -638.067248559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6700 2.4817 -0.5570 4.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8018 -83.8119 -69.1088 3.0807 0.3551 1.4111

JOB |

Energies

Energy Value Units
SCF Done: -638.067238748 Eh
Zero-point correction 0.126880 Eh
Thermal correction to Energy 0.137991 Eh
Thermal correction to Enthalpy 0.138935 Eh
Thermal correction to Gibbs Free Energy 0.089283 Eh
Sum of electronic and zero-point Energies -637.940359 Eh
Sum of electronic and thermal Energies -637.929248 Eh
Sum of electronic and thermal Enthalpies -637.928304 Eh
Sum of electronic and thermal Free Energies -637.977955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8250 2.2551 -0.4732 4.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1556 -84.4567 -69.2247 1.6558 0.5677 2.0934

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