GENERAL INFO

Title: 000256701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4
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: -605.288334958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8905 1.5763 0.0490 1.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1874 -68.4971 -85.6508 9.2009 0.0313 -0.1496

JOB |

Energies

Energy Value Units
SCF Done: -605.288334056 Eh
Zero-point correction 0.186280 Eh
Thermal correction to Energy 0.197443 Eh
Thermal correction to Enthalpy 0.198387 Eh
Thermal correction to Gibbs Free Energy 0.148794 Eh
Sum of electronic and zero-point Energies -605.102054 Eh
Sum of electronic and thermal Energies -605.090891 Eh
Sum of electronic and thermal Enthalpies -605.089947 Eh
Sum of electronic and thermal Free Energies -605.139540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8948 -1.5738 0.0499 1.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1097 -68.4725 -85.6515 9.1051 -0.1376 0.0800

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