GENERAL INFO

Title: 000013062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 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: -680.561623786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -0.0032 -3.3517 3.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3776 -87.2429 -84.9361 19.7095 0.0686 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -680.561623542 Eh
Zero-point correction 0.203099 Eh
Thermal correction to Energy 0.217705 Eh
Thermal correction to Enthalpy 0.218649 Eh
Thermal correction to Gibbs Free Energy 0.158706 Eh
Sum of electronic and zero-point Energies -680.358525 Eh
Sum of electronic and thermal Energies -680.343919 Eh
Sum of electronic and thermal Enthalpies -680.342974 Eh
Sum of electronic and thermal Free Energies -680.402918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 0.0135 3.3517 3.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7067 -86.9138 -83.9683 -19.9051 -0.0110 -0.0071

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