GENERAL INFO

Title: 000088371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -663.368970950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3300 0.6211 -0.6716 2.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3818 -76.4100 -82.2116 0.0115 -2.6122 6.8843

JOB |

Energies

Energy Value Units
SCF Done: -663.368988084 Eh
Zero-point correction 0.192108 Eh
Thermal correction to Energy 0.205912 Eh
Thermal correction to Enthalpy 0.206856 Eh
Thermal correction to Gibbs Free Energy 0.150731 Eh
Sum of electronic and zero-point Energies -663.176880 Eh
Sum of electronic and thermal Energies -663.163076 Eh
Sum of electronic and thermal Enthalpies -663.162132 Eh
Sum of electronic and thermal Free Energies -663.218257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3018 -0.3821 -0.9062 2.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0981 -72.0321 -86.7514 -0.2129 2.3168 -1.3375

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