GENERAL INFO

Title: 000137780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -831.719419693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3158 2.6262 0.0020 4.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3959 -109.9968 -103.9416 -3.4534 0.0150 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -831.719421455 Eh
Zero-point correction 0.206978 Eh
Thermal correction to Energy 0.221586 Eh
Thermal correction to Enthalpy 0.222531 Eh
Thermal correction to Gibbs Free Energy 0.165376 Eh
Sum of electronic and zero-point Energies -831.512444 Eh
Sum of electronic and thermal Energies -831.497835 Eh
Sum of electronic and thermal Enthalpies -831.496891 Eh
Sum of electronic and thermal Free Energies -831.554046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3591 2.5709 -0.0028 4.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5251 -110.1691 -103.9417 3.3765 0.0128 0.0028

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