GENERAL INFO

Title: 000129726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -832.814774513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0213 -6.3532 -1.6992 7.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1245 -103.7298 -107.9604 20.0960 4.8645 -4.4311

JOB |

Energies

Energy Value Units
SCF Done: -832.814812138 Eh
Zero-point correction 0.227313 Eh
Thermal correction to Energy 0.243832 Eh
Thermal correction to Enthalpy 0.244776 Eh
Thermal correction to Gibbs Free Energy 0.183857 Eh
Sum of electronic and zero-point Energies -832.587499 Eh
Sum of electronic and thermal Energies -832.570980 Eh
Sum of electronic and thermal Enthalpies -832.570036 Eh
Sum of electronic and thermal Free Energies -832.630955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1293 6.4257 1.1399 7.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1047 -105.8813 -107.1266 -19.8151 -3.1279 -4.7473

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