GENERAL INFO

Title: 000213010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N4
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: -602.830813771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3634 -0.1468 0.0000 2.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2497 -86.5660 -81.5336 7.6588 -0.0008 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -602.830815223 Eh
Zero-point correction 0.141798 Eh
Thermal correction to Energy 0.151124 Eh
Thermal correction to Enthalpy 0.152068 Eh
Thermal correction to Gibbs Free Energy 0.106876 Eh
Sum of electronic and zero-point Energies -602.689017 Eh
Sum of electronic and thermal Energies -602.679692 Eh
Sum of electronic and thermal Enthalpies -602.678748 Eh
Sum of electronic and thermal Free Energies -602.723939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3618 0.1716 0.0000 2.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1029 -86.7218 -81.5336 7.4516 0.0007 0.0006

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