GENERAL INFO

Title: 000035175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 5 O 2
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: -578.972818825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2507 5.6310 1.3014 6.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9887 -61.5427 -63.3440 24.4174 7.8312 1.1597

JOB |

Energies

Energy Value Units
SCF Done: -578.972824883 Eh
Zero-point correction 0.110683 Eh
Thermal correction to Energy 0.120331 Eh
Thermal correction to Enthalpy 0.121275 Eh
Thermal correction to Gibbs Free Energy 0.075465 Eh
Sum of electronic and zero-point Energies -578.862142 Eh
Sum of electronic and thermal Energies -578.852494 Eh
Sum of electronic and thermal Enthalpies -578.851550 Eh
Sum of electronic and thermal Free Energies -578.897360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2651 -5.7738 0.0168 6.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1051 -63.0487 -63.9948 -26.2858 0.0126 -0.0776

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