GENERAL INFO

Title: 000097607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -588.220901156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5249 0.4280 -0.0004 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6599 -75.1354 -69.1982 2.6847 0.0187 -0.0360

JOB |

Energies

Energy Value Units
SCF Done: -588.220901044 Eh
Zero-point correction 0.187252 Eh
Thermal correction to Energy 0.199223 Eh
Thermal correction to Enthalpy 0.200167 Eh
Thermal correction to Gibbs Free Energy 0.148558 Eh
Sum of electronic and zero-point Energies -588.033649 Eh
Sum of electronic and thermal Energies -588.021678 Eh
Sum of electronic and thermal Enthalpies -588.020734 Eh
Sum of electronic and thermal Free Energies -588.072343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5240 0.4332 0.0044 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0306 -75.1363 -69.1996 2.6765 0.0449 -0.0970

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