GENERAL INFO

Title: 000178250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -661.705708243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6208 2.8287 -0.8046 5.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3902 -103.0385 -87.0286 14.3265 -2.9125 2.8747

JOB |

Energies

Energy Value Units
SCF Done: -661.705699205 Eh
Zero-point correction 0.159499 Eh
Thermal correction to Energy 0.170506 Eh
Thermal correction to Enthalpy 0.171450 Eh
Thermal correction to Gibbs Free Energy 0.122160 Eh
Sum of electronic and zero-point Energies -661.546200 Eh
Sum of electronic and thermal Energies -661.535193 Eh
Sum of electronic and thermal Enthalpies -661.534249 Eh
Sum of electronic and thermal Free Energies -661.583539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1653 3.1562 0.0043 5.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3135 -104.0872 -86.4976 -14.5523 0.0093 0.0227

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