GENERAL INFO

Title: 000206953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O4
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: -753.536353185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9378 -3.8617 0.1384 6.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8693 -93.1732 -79.9346 8.4319 0.1545 -0.8098

JOB |

Energies

Energy Value Units
SCF Done: -753.536382527 Eh
Zero-point correction 0.180384 Eh
Thermal correction to Energy 0.193578 Eh
Thermal correction to Enthalpy 0.194523 Eh
Thermal correction to Gibbs Free Energy 0.139443 Eh
Sum of electronic and zero-point Energies -753.355998 Eh
Sum of electronic and thermal Energies -753.342804 Eh
Sum of electronic and thermal Enthalpies -753.341860 Eh
Sum of electronic and thermal Free Energies -753.396939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8994 2.1113 -0.2292 6.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0887 -85.9283 -79.7270 -9.9586 1.5755 -0.0257

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