GENERAL INFO

Title: 000190296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116509
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: -754.332132903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0875 1.3722 0.2702 3.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1897 -97.1099 -94.3569 -11.5107 -8.2410 3.5847

JOB |

Energies

Energy Value Units
SCF Done: -754.332128160 Eh
Zero-point correction 0.171577 Eh
Thermal correction to Energy 0.185076 Eh
Thermal correction to Enthalpy 0.186020 Eh
Thermal correction to Gibbs Free Energy 0.129648 Eh
Sum of electronic and zero-point Energies -754.160551 Eh
Sum of electronic and thermal Energies -754.147052 Eh
Sum of electronic and thermal Enthalpies -754.146108 Eh
Sum of electronic and thermal Free Energies -754.202480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7826 1.6193 -1.0586 3.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2067 -100.5004 -96.0003 6.8226 -7.6677 -0.1571

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