GENERAL INFO

Title: 000117675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 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: -625.289772747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9659 -1.0723 0.0016 9.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6437 -76.9143 -77.3102 1.9834 -0.0422 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -625.289770690 Eh
Zero-point correction 0.188458 Eh
Thermal correction to Energy 0.201081 Eh
Thermal correction to Enthalpy 0.202025 Eh
Thermal correction to Gibbs Free Energy 0.148087 Eh
Sum of electronic and zero-point Energies -625.101313 Eh
Sum of electronic and thermal Energies -625.088689 Eh
Sum of electronic and thermal Enthalpies -625.087745 Eh
Sum of electronic and thermal Free Energies -625.141683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9795 0.9526 -0.0229 9.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1343 -77.0194 -77.3100 -1.7689 -0.0148 0.0086

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