GENERAL INFO

Title: 000294727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O5
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: -998.084365768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0293 4.1023 2.7220 14.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7083 -106.7993 -117.7397 -7.4610 -4.0773 -14.2389

JOB |

Energies

Energy Value Units
SCF Done: -998.084290861 Eh
Zero-point correction 0.215298 Eh
Thermal correction to Energy 0.231993 Eh
Thermal correction to Enthalpy 0.232937 Eh
Thermal correction to Gibbs Free Energy 0.170468 Eh
Sum of electronic and zero-point Energies -997.868993 Eh
Sum of electronic and thermal Energies -997.852298 Eh
Sum of electronic and thermal Enthalpies -997.851354 Eh
Sum of electronic and thermal Free Energies -997.913823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4546 2.8395 -2.0116 14.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4094 -115.4351 -107.5019 4.5515 -5.5781 14.2443

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