GENERAL INFO

Title: 000240490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6O2
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: -1175.28623614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0083 -0.0014 0.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7420 -159.5521 -122.4185 6.5827 21.6536 8.0904

JOB |

Energies

Energy Value Units
SCF Done: -1175.28617577 Eh
Zero-point correction 0.359755 Eh
Thermal correction to Energy 0.384888 Eh
Thermal correction to Enthalpy 0.385832 Eh
Thermal correction to Gibbs Free Energy 0.301433 Eh
Sum of electronic and zero-point Energies -1174.926421 Eh
Sum of electronic and thermal Energies -1174.901288 Eh
Sum of electronic and thermal Enthalpies -1174.900344 Eh
Sum of electronic and thermal Free Energies -1174.984743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0084 0.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3300 -124.0853 -161.2959 -18.7575 0.0580 -0.0442

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