GENERAL INFO

Title: 000223696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N6
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: -600.485269511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7759 -2.1189 -0.0008 3.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4014 -57.9401 -79.5486 -3.8646 -0.0030 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -600.485276824 Eh
Zero-point correction 0.180855 Eh
Thermal correction to Energy 0.193128 Eh
Thermal correction to Enthalpy 0.194072 Eh
Thermal correction to Gibbs Free Energy 0.141803 Eh
Sum of electronic and zero-point Energies -600.304422 Eh
Sum of electronic and thermal Energies -600.292149 Eh
Sum of electronic and thermal Enthalpies -600.291205 Eh
Sum of electronic and thermal Free Energies -600.343474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8430 2.0277 0.0008 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2699 -57.9151 -79.5486 3.6635 0.0030 -0.0023

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