GENERAL INFO

Title: 000282278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191373
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: -998.132493690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8002 3.1025 -5.0369 9.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6564 -104.4982 -115.0194 3.4346 -17.0544 -3.9103

JOB |

Energies

Energy Value Units
SCF Done: -998.132441590 Eh
Zero-point correction 0.218151 Eh
Thermal correction to Energy 0.234071 Eh
Thermal correction to Enthalpy 0.235015 Eh
Thermal correction to Gibbs Free Energy 0.174714 Eh
Sum of electronic and zero-point Energies -997.914290 Eh
Sum of electronic and thermal Energies -997.898371 Eh
Sum of electronic and thermal Enthalpies -997.897427 Eh
Sum of electronic and thermal Free Energies -997.957728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0084 -5.3147 -1.8606 9.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7135 -114.2424 -106.6757 -17.7164 0.5379 6.1316

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