GENERAL INFO

Title: 000132880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 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: -754.359973576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7108 6.3090 0.3667 6.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8622 -88.0816 -93.8031 15.4610 0.2583 0.3888

JOB |

Energies

Energy Value Units
SCF Done: -754.359973291 Eh
Zero-point correction 0.173074 Eh
Thermal correction to Energy 0.185020 Eh
Thermal correction to Enthalpy 0.185964 Eh
Thermal correction to Gibbs Free Energy 0.133989 Eh
Sum of electronic and zero-point Energies -754.186899 Eh
Sum of electronic and thermal Energies -754.174954 Eh
Sum of electronic and thermal Enthalpies -754.174009 Eh
Sum of electronic and thermal Free Energies -754.225984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7683 6.2944 0.0616 6.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6762 -88.1445 -93.8516 -15.0166 -0.5862 -0.3521

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