GENERAL INFO

Title: 000227120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143456
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: -700.303025150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3046 3.3298 1.2271 6.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0557 -80.3758 -90.6792 -7.3025 5.5917 -2.7076

JOB |

Energies

Energy Value Units
SCF Done: -700.302988989 Eh
Zero-point correction 0.181040 Eh
Thermal correction to Energy 0.193374 Eh
Thermal correction to Enthalpy 0.194318 Eh
Thermal correction to Gibbs Free Energy 0.142448 Eh
Sum of electronic and zero-point Energies -700.121949 Eh
Sum of electronic and thermal Energies -700.109615 Eh
Sum of electronic and thermal Enthalpies -700.108671 Eh
Sum of electronic and thermal Free Energies -700.160541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5149 3.0415 1.0336 6.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6207 -80.6027 -89.9819 -7.8533 5.3836 -2.1490

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