GENERAL INFO

Title: 000245619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152308
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: -700.306516633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9084 -6.2105 2.6590 7.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4765 -95.5538 -86.8100 14.8677 -3.9142 -5.6226

JOB |

Energies

Energy Value Units
SCF Done: -700.306504174 Eh
Zero-point correction 0.179403 Eh
Thermal correction to Energy 0.192009 Eh
Thermal correction to Enthalpy 0.192953 Eh
Thermal correction to Gibbs Free Energy 0.138811 Eh
Sum of electronic and zero-point Energies -700.127101 Eh
Sum of electronic and thermal Energies -700.114495 Eh
Sum of electronic and thermal Enthalpies -700.113551 Eh
Sum of electronic and thermal Free Energies -700.167693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6288 1.2578 -6.7122 7.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0467 -95.3392 -84.5940 -4.1610 14.3094 6.5077

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