GENERAL INFO

Title: 000159756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -529.154066493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.4088 0.0006 6.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7049 -66.2077 -77.5440 0.0001 0.0707 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -529.154066491 Eh
Zero-point correction 0.174206 Eh
Thermal correction to Energy 0.183954 Eh
Thermal correction to Enthalpy 0.184898 Eh
Thermal correction to Gibbs Free Energy 0.139576 Eh
Sum of electronic and zero-point Energies -528.979861 Eh
Sum of electronic and thermal Energies -528.970112 Eh
Sum of electronic and thermal Enthalpies -528.969168 Eh
Sum of electronic and thermal Free Energies -529.014491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.4088 0.0006 6.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7049 -67.0029 -77.5439 -0.0001 0.0707 0.0002

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