GENERAL INFO

Title: 000072487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45854
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: -588.238202100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1712 -4.8059 -1.0859 5.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7866 -78.4076 -77.4230 -13.7172 -1.2691 -3.1859

JOB |

Energies

Energy Value Units
SCF Done: -588.238188278 Eh
Zero-point correction 0.188021 Eh
Thermal correction to Energy 0.200774 Eh
Thermal correction to Enthalpy 0.201718 Eh
Thermal correction to Gibbs Free Energy 0.147744 Eh
Sum of electronic and zero-point Energies -588.050167 Eh
Sum of electronic and thermal Energies -588.037414 Eh
Sum of electronic and thermal Enthalpies -588.036470 Eh
Sum of electronic and thermal Free Energies -588.090445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3598 4.7000 0.9770 5.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7838 -79.5502 -77.5324 12.7362 0.6757 -3.7958

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