GENERAL INFO

Title: 000095804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5 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: -659.610376471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0437 -1.6692 0.1371 5.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7123 -59.6698 -84.0089 6.7611 -0.0117 0.2112

JOB |

Energies

Energy Value Units
SCF Done: -659.610357161 Eh
Zero-point correction 0.195678 Eh
Thermal correction to Energy 0.208610 Eh
Thermal correction to Enthalpy 0.209555 Eh
Thermal correction to Gibbs Free Energy 0.156335 Eh
Sum of electronic and zero-point Energies -659.414679 Eh
Sum of electronic and thermal Energies -659.401747 Eh
Sum of electronic and thermal Enthalpies -659.400802 Eh
Sum of electronic and thermal Free Energies -659.454022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1075 -1.4664 -0.0775 5.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9001 -59.1561 -83.9455 -5.6205 0.2158 -1.2579

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