GENERAL INFO

Title: 000094490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -603.671334429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8118 2.3759 1.0531 4.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.3685 -63.4901 -67.0923 -4.9900 -3.9930 3.4156

JOB |

Energies

Energy Value Units
SCF Done: -603.671322028 Eh
Zero-point correction 0.180731 Eh
Thermal correction to Energy 0.194224 Eh
Thermal correction to Enthalpy 0.195168 Eh
Thermal correction to Gibbs Free Energy 0.138627 Eh
Sum of electronic and zero-point Energies -603.490591 Eh
Sum of electronic and thermal Energies -603.477098 Eh
Sum of electronic and thermal Enthalpies -603.476154 Eh
Sum of electronic and thermal Free Energies -603.532695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1748 2.8710 -0.1129 5.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.9128 -61.0834 -69.0364 -6.1854 1.5613 -1.0127

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