GENERAL INFO

Title: 000133703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -527.041497342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6966 2.5770 0.2419 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4538 -49.8263 -70.2928 -4.5457 -3.5556 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -527.041504138 Eh
Zero-point correction 0.141265 Eh
Thermal correction to Energy 0.151043 Eh
Thermal correction to Enthalpy 0.151987 Eh
Thermal correction to Gibbs Free Energy 0.105313 Eh
Sum of electronic and zero-point Energies -526.900239 Eh
Sum of electronic and thermal Energies -526.890461 Eh
Sum of electronic and thermal Enthalpies -526.889517 Eh
Sum of electronic and thermal Free Energies -526.936191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7982 2.2469 0.5532 3.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5413 -50.4389 -69.7565 -2.6113 -6.2579 -0.7733

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