GENERAL INFO

Title: 000055256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5 O 2
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: -734.711232144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9008 -2.3487 -5.2105 6.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0482 -77.2605 -92.0767 -8.7427 11.7263 1.5859

JOB |

Energies

Energy Value Units
SCF Done: -734.711255879 Eh
Zero-point correction 0.199556 Eh
Thermal correction to Energy 0.213761 Eh
Thermal correction to Enthalpy 0.214706 Eh
Thermal correction to Gibbs Free Energy 0.154850 Eh
Sum of electronic and zero-point Energies -734.511700 Eh
Sum of electronic and thermal Energies -734.497494 Eh
Sum of electronic and thermal Enthalpies -734.496550 Eh
Sum of electronic and thermal Free Energies -734.556406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6917 2.8738 -5.0571 6.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9247 -78.1152 -91.8382 -8.7434 -11.5322 -0.3913

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