GENERAL INFO

Title: 000155864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -491.075515962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5033 -0.4024 2.8151 2.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0552 -63.5965 -57.8455 -1.5052 5.6481 4.5034

JOB |

Energies

Energy Value Units
SCF Done: -491.075537461 Eh
Zero-point correction 0.169814 Eh
Thermal correction to Energy 0.180450 Eh
Thermal correction to Enthalpy 0.181394 Eh
Thermal correction to Gibbs Free Energy 0.133425 Eh
Sum of electronic and zero-point Energies -490.905724 Eh
Sum of electronic and thermal Energies -490.895088 Eh
Sum of electronic and thermal Enthalpies -490.894144 Eh
Sum of electronic and thermal Free Energies -490.942113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6718 2.2026 1.7429 2.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6721 -56.2857 -66.3622 4.0249 3.6410 -0.3468

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