GENERAL INFO

Title: 000171892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 N 2 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: -604.443918476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6684 2.7758 -0.1529 5.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9061 -75.8414 -72.4730 3.4618 0.1656 -1.3793

JOB |

Energies

Energy Value Units
SCF Done: -604.443951225 Eh
Zero-point correction 0.107841 Eh
Thermal correction to Energy 0.117579 Eh
Thermal correction to Enthalpy 0.118523 Eh
Thermal correction to Gibbs Free Energy 0.071741 Eh
Sum of electronic and zero-point Energies -604.336110 Eh
Sum of electronic and thermal Energies -604.326372 Eh
Sum of electronic and thermal Enthalpies -604.325428 Eh
Sum of electronic and thermal Free Energies -604.372210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2935 -1.2071 0.2105 5.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6317 -75.1544 -71.9204 -1.7428 -0.5883 -0.1615

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