GENERAL INFO

Title: 000208585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 8 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: -974.261417119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8236 -1.0811 3.7853 6.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7210 -119.7550 -109.0175 -1.8260 21.1613 1.7938

JOB |

Energies

Energy Value Units
SCF Done: -974.261375992 Eh
Zero-point correction 0.215928 Eh
Thermal correction to Energy 0.232885 Eh
Thermal correction to Enthalpy 0.233829 Eh
Thermal correction to Gibbs Free Energy 0.169773 Eh
Sum of electronic and zero-point Energies -974.045448 Eh
Sum of electronic and thermal Energies -974.028491 Eh
Sum of electronic and thermal Enthalpies -974.027547 Eh
Sum of electronic and thermal Free Energies -974.091603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3072 3.2545 0.0116 6.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5000 -102.5631 -119.1157 -20.2489 -0.1553 -0.0964

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