GENERAL INFO

Title: 000081133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -677.269646458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0830 6.8726 0.0415 7.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4434 -59.9842 -74.1292 8.8763 -0.3495 0.4692

JOB |

Energies

Energy Value Units
SCF Done: -677.269633440 Eh
Zero-point correction 0.152448 Eh
Thermal correction to Energy 0.164952 Eh
Thermal correction to Enthalpy 0.165896 Eh
Thermal correction to Gibbs Free Energy 0.114057 Eh
Sum of electronic and zero-point Energies -677.117186 Eh
Sum of electronic and thermal Energies -677.104682 Eh
Sum of electronic and thermal Enthalpies -677.103738 Eh
Sum of electronic and thermal Free Energies -677.155577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0554 -6.1923 0.0069 7.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4456 -58.5112 -74.1315 3.1151 -0.0159 -0.0276

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