GENERAL INFO

Title: 000095788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -489.889868389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9217 3.2010 0.0178 3.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3335 -52.0578 -67.5168 3.4220 0.0879 0.2344

JOB |

Energies

Energy Value Units
SCF Done: -489.889870977 Eh
Zero-point correction 0.148445 Eh
Thermal correction to Energy 0.157078 Eh
Thermal correction to Enthalpy 0.158022 Eh
Thermal correction to Gibbs Free Energy 0.114800 Eh
Sum of electronic and zero-point Energies -489.741426 Eh
Sum of electronic and thermal Energies -489.732793 Eh
Sum of electronic and thermal Enthalpies -489.731849 Eh
Sum of electronic and thermal Free Energies -489.775071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0072 3.1752 -0.0200 3.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5281 -52.8046 -67.5153 -2.9759 -0.0811 -0.1417

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