GENERAL INFO

Title: 000116362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 5 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -808.869971845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4523 -1.2505 2.1380 9.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9470 -83.8334 -87.9691 -12.9941 -23.0466 3.5509

JOB |

Energies

Energy Value Units
SCF Done: -808.869955996 Eh
Zero-point correction 0.190117 Eh
Thermal correction to Energy 0.205453 Eh
Thermal correction to Enthalpy 0.206397 Eh
Thermal correction to Gibbs Free Energy 0.145285 Eh
Sum of electronic and zero-point Energies -808.679839 Eh
Sum of electronic and thermal Energies -808.664503 Eh
Sum of electronic and thermal Enthalpies -808.663559 Eh
Sum of electronic and thermal Free Energies -808.724671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2810 0.5553 -2.1402 9.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0135 -66.9171 -88.7480 26.0501 -2.9189 2.1885

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