GENERAL INFO

Title: 000229989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O
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: -642.281850131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6986 -0.8440 -0.0094 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5787 -92.8709 -80.1607 3.6935 0.0633 -0.1449

JOB |

Energies

Energy Value Units
SCF Done: -642.281848682 Eh
Zero-point correction 0.182244 Eh
Thermal correction to Energy 0.193793 Eh
Thermal correction to Enthalpy 0.194737 Eh
Thermal correction to Gibbs Free Energy 0.144863 Eh
Sum of electronic and zero-point Energies -642.099605 Eh
Sum of electronic and thermal Energies -642.088056 Eh
Sum of electronic and thermal Enthalpies -642.087111 Eh
Sum of electronic and thermal Free Energies -642.136985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6946 -0.8521 0.0016 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0638 -92.9212 -80.1590 -3.4260 0.0026 0.0061

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