GENERAL INFO

Title: 000080384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 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: -549.024058387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8516 5.8604 0.0005 6.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1416 -57.7850 -75.2525 5.6431 -0.0027 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -549.024055393 Eh
Zero-point correction 0.162972 Eh
Thermal correction to Energy 0.173057 Eh
Thermal correction to Enthalpy 0.174001 Eh
Thermal correction to Gibbs Free Energy 0.127681 Eh
Sum of electronic and zero-point Energies -548.861083 Eh
Sum of electronic and thermal Energies -548.850998 Eh
Sum of electronic and thermal Enthalpies -548.850054 Eh
Sum of electronic and thermal Free Energies -548.896375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7820 -5.8819 0.0005 6.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2051 -58.8706 -75.2524 5.6285 0.0025 -0.0002

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