GENERAL INFO

Title: 000278194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O4
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: -737.546103663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1889 0.1067 1.2085 1.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1439 -80.6249 -81.5543 -5.4719 -3.5573 4.7807

JOB |

Energies

Energy Value Units
SCF Done: -737.546122645 Eh
Zero-point correction 0.192155 Eh
Thermal correction to Energy 0.205022 Eh
Thermal correction to Enthalpy 0.205966 Eh
Thermal correction to Gibbs Free Energy 0.152559 Eh
Sum of electronic and zero-point Energies -737.353967 Eh
Sum of electronic and thermal Energies -737.341101 Eh
Sum of electronic and thermal Enthalpies -737.340157 Eh
Sum of electronic and thermal Free Energies -737.393564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3560 -1.1537 0.2218 1.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4519 -81.7996 -78.9617 1.4261 -4.3806 -5.3874

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