GENERAL INFO

Title: 000150499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99920
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: -586.988423497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0729 7.3035 0.1627 7.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4104 -81.9136 -77.2555 2.3114 -5.8323 0.6064

JOB |

Energies

Energy Value Units
SCF Done: -586.988456568 Eh
Zero-point correction 0.165287 Eh
Thermal correction to Energy 0.177583 Eh
Thermal correction to Enthalpy 0.178527 Eh
Thermal correction to Gibbs Free Energy 0.124937 Eh
Sum of electronic and zero-point Energies -586.823170 Eh
Sum of electronic and thermal Energies -586.810874 Eh
Sum of electronic and thermal Enthalpies -586.809930 Eh
Sum of electronic and thermal Free Energies -586.863520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5369 -7.2953 1.0054 7.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5681 -82.6417 -75.1186 2.7197 2.4602 -0.2181

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