GENERAL INFO

Title: 000115990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -700.256099109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7089 3.1735 0.7100 4.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2201 -91.0072 -87.5680 -0.4970 -0.5801 -6.2428

JOB |

Energies

Energy Value Units
SCF Done: -700.256098976 Eh
Zero-point correction 0.176773 Eh
Thermal correction to Energy 0.189575 Eh
Thermal correction to Enthalpy 0.190519 Eh
Thermal correction to Gibbs Free Energy 0.136624 Eh
Sum of electronic and zero-point Energies -700.079326 Eh
Sum of electronic and thermal Energies -700.066524 Eh
Sum of electronic and thermal Enthalpies -700.065580 Eh
Sum of electronic and thermal Free Energies -700.119475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7032 3.1767 0.7256 4.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6686 -91.3280 -87.5326 -0.6058 -0.7474 -6.2469

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