GENERAL INFO

Title: 000089059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -587.096466299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9697 0.5197 1.5396 1.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5292 -84.1397 -73.2685 -16.5062 3.4388 4.3275

JOB |

Energies

Energy Value Units
SCF Done: -587.096477573 Eh
Zero-point correction 0.169898 Eh
Thermal correction to Energy 0.180569 Eh
Thermal correction to Enthalpy 0.181514 Eh
Thermal correction to Gibbs Free Energy 0.132317 Eh
Sum of electronic and zero-point Energies -586.926580 Eh
Sum of electronic and thermal Energies -586.915908 Eh
Sum of electronic and thermal Enthalpies -586.914964 Eh
Sum of electronic and thermal Free Energies -586.964160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1455 -0.8367 1.2518 1.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8172 -78.3971 -71.8246 -16.9376 -3.6579 -1.1355

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