GENERAL INFO

Title: 000096636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 6 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: -559.246742343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0152 0.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9875 -59.8354 -57.5094 -3.7541 0.0034 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -559.246748971 Eh
Zero-point correction 0.136659 Eh
Thermal correction to Energy 0.148900 Eh
Thermal correction to Enthalpy 0.149844 Eh
Thermal correction to Gibbs Free Energy 0.097394 Eh
Sum of electronic and zero-point Energies -559.110090 Eh
Sum of electronic and thermal Energies -559.097849 Eh
Sum of electronic and thermal Enthalpies -559.096905 Eh
Sum of electronic and thermal Free Energies -559.149355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0151 0.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2682 -60.5535 -57.5115 3.5000 -0.0035 -0.0006

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