GENERAL INFO

Title: 000154503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -774.583586218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7316 -1.1853 -4.5020 4.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5541 -84.5916 -83.4599 5.4228 -2.7462 0.4883

JOB |

Energies

Energy Value Units
SCF Done: -774.583665901 Eh
Zero-point correction 0.187880 Eh
Thermal correction to Energy 0.202338 Eh
Thermal correction to Enthalpy 0.203282 Eh
Thermal correction to Gibbs Free Energy 0.146026 Eh
Sum of electronic and zero-point Energies -774.395786 Eh
Sum of electronic and thermal Energies -774.381328 Eh
Sum of electronic and thermal Enthalpies -774.380384 Eh
Sum of electronic and thermal Free Energies -774.437640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7925 2.1926 4.0806 4.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2146 -84.2628 -83.4074 -4.8148 2.6314 0.3328

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