GENERAL INFO

Title: 000241111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N6O3
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: -1288.54884998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -12.4273 -0.0351 12.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1095 -160.0542 -170.2445 -0.0039 0.1316 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1288.54885001 Eh
Zero-point correction 0.367803 Eh
Thermal correction to Energy 0.392888 Eh
Thermal correction to Enthalpy 0.393833 Eh
Thermal correction to Gibbs Free Energy 0.309261 Eh
Sum of electronic and zero-point Energies -1288.181047 Eh
Sum of electronic and thermal Energies -1288.155962 Eh
Sum of electronic and thermal Enthalpies -1288.155017 Eh
Sum of electronic and thermal Free Energies -1288.239589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -12.4274 0.0045 12.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1097 -159.5246 -170.2444 -0.0001 0.1365 -0.0042

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