GENERAL INFO

Title: 000054560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 O 5
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: -772.203963335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4730 -0.1837 2.3325 3.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6690 -93.3518 -82.3126 0.5270 -10.1532 -0.4800

JOB |

Energies

Energy Value Units
SCF Done: -772.203961157 Eh
Zero-point correction 0.140981 Eh
Thermal correction to Energy 0.154966 Eh
Thermal correction to Enthalpy 0.155911 Eh
Thermal correction to Gibbs Free Energy 0.097953 Eh
Sum of electronic and zero-point Energies -772.062981 Eh
Sum of electronic and thermal Energies -772.048995 Eh
Sum of electronic and thermal Enthalpies -772.048051 Eh
Sum of electronic and thermal Free Energies -772.106008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4559 -0.1249 2.3543 3.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3147 -93.3701 -82.6838 0.2308 -10.0112 -0.1696

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