GENERAL INFO

Title: 000090638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -587.300867274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8848 -0.2423 -0.9542 4.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1563 -60.7610 -74.7793 6.5049 7.3246 1.0163

JOB |

Energies

Energy Value Units
SCF Done: -587.300935173 Eh
Zero-point correction 0.182903 Eh
Thermal correction to Energy 0.195286 Eh
Thermal correction to Enthalpy 0.196231 Eh
Thermal correction to Gibbs Free Energy 0.143550 Eh
Sum of electronic and zero-point Energies -587.118033 Eh
Sum of electronic and thermal Energies -587.105649 Eh
Sum of electronic and thermal Enthalpies -587.104705 Eh
Sum of electronic and thermal Free Energies -587.157386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8835 0.3414 0.9307 4.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5413 -61.3289 -73.7089 -7.8073 -4.9586 -4.4053

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