GENERAL INFO

Title: 000118559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4
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: -530.371577947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5508 2.0539 0.0886 2.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1618 -68.0792 -73.8543 -3.7616 -0.4139 0.2314

JOB |

Energies

Energy Value Units
SCF Done: -530.371571403 Eh
Zero-point correction 0.199493 Eh
Thermal correction to Energy 0.210259 Eh
Thermal correction to Enthalpy 0.211204 Eh
Thermal correction to Gibbs Free Energy 0.162700 Eh
Sum of electronic and zero-point Energies -530.172079 Eh
Sum of electronic and thermal Energies -530.161312 Eh
Sum of electronic and thermal Enthalpies -530.160368 Eh
Sum of electronic and thermal Free Energies -530.208871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5852 -2.0456 0.0490 2.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9475 -68.3526 -73.8674 -3.6039 0.0986 -0.0472

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