GENERAL INFO

Title: 000100695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 8 O 1
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: -823.019505021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0878 2.9043 -0.0833 5.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7749 -100.1221 -100.9811 14.0718 1.2211 0.1428

JOB |

Energies

Energy Value Units
SCF Done: -823.019505485 Eh
Zero-point correction 0.200652 Eh
Thermal correction to Energy 0.215842 Eh
Thermal correction to Enthalpy 0.216786 Eh
Thermal correction to Gibbs Free Energy 0.158187 Eh
Sum of electronic and zero-point Energies -822.818854 Eh
Sum of electronic and thermal Energies -822.803663 Eh
Sum of electronic and thermal Enthalpies -822.802719 Eh
Sum of electronic and thermal Free Energies -822.861319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0860 2.9086 0.0269 5.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1272 -100.0763 -101.0064 -14.0805 0.1143 -0.0048

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