GENERAL INFO

Title: 000135709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 4
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: -699.511763619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 -0.3906 0.7820 0.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7430 -87.8698 -78.5953 4.4244 7.4292 2.9292

JOB |

Energies

Energy Value Units
SCF Done: -699.511765069 Eh
Zero-point correction 0.183441 Eh
Thermal correction to Energy 0.197284 Eh
Thermal correction to Enthalpy 0.198229 Eh
Thermal correction to Gibbs Free Energy 0.140696 Eh
Sum of electronic and zero-point Energies -699.328324 Eh
Sum of electronic and thermal Energies -699.314481 Eh
Sum of electronic and thermal Enthalpies -699.313537 Eh
Sum of electronic and thermal Free Energies -699.371069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 -0.3978 -0.7784 0.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6489 -87.9778 -78.5813 -4.1618 7.3609 -2.7905

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