GENERAL INFO

Title: 000127762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -679.597256750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1170 -1.5060 1.9779 2.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1122 -70.8318 -87.2386 5.0148 -8.7678 0.3835

JOB |

Energies

Energy Value Units
SCF Done: -679.597286538 Eh
Zero-point correction 0.195224 Eh
Thermal correction to Energy 0.210142 Eh
Thermal correction to Enthalpy 0.211086 Eh
Thermal correction to Gibbs Free Energy 0.149884 Eh
Sum of electronic and zero-point Energies -679.402063 Eh
Sum of electronic and thermal Energies -679.387145 Eh
Sum of electronic and thermal Enthalpies -679.386201 Eh
Sum of electronic and thermal Free Energies -679.447403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1438 -0.4007 2.4410 2.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7680 -78.9852 -78.4112 -4.6552 10.1984 7.1617

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