GENERAL INFO

Title: 000253900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O2
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: -700.311687512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1622 -0.0683 2.1762 5.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8799 -89.9646 -83.9811 12.1200 10.3359 -8.2507

JOB |

Energies

Energy Value Units
SCF Done: -700.311708667 Eh
Zero-point correction 0.180050 Eh
Thermal correction to Energy 0.192187 Eh
Thermal correction to Enthalpy 0.193131 Eh
Thermal correction to Gibbs Free Energy 0.139230 Eh
Sum of electronic and zero-point Energies -700.131659 Eh
Sum of electronic and thermal Energies -700.119522 Eh
Sum of electronic and thermal Enthalpies -700.118578 Eh
Sum of electronic and thermal Free Energies -700.172479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1785 0.2284 2.1260 5.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1140 -91.3918 -83.8790 12.9115 9.6676 -8.8121

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