GENERAL INFO

Title: 000277483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4
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: -643.241506090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4507 -0.3112 0.4371 12.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1428 -90.4734 -90.0841 -1.0859 0.5162 0.7328

JOB |

Energies

Energy Value Units
SCF Done: -643.241498677 Eh
Zero-point correction 0.187693 Eh
Thermal correction to Energy 0.202246 Eh
Thermal correction to Enthalpy 0.203190 Eh
Thermal correction to Gibbs Free Energy 0.145104 Eh
Sum of electronic and zero-point Energies -643.053805 Eh
Sum of electronic and thermal Energies -643.039253 Eh
Sum of electronic and thermal Enthalpies -643.038309 Eh
Sum of electronic and thermal Free Energies -643.096395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4621 0.0030 -0.0022 12.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4733 -91.1333 -89.5142 1.7566 -0.0524 0.0078

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