GENERAL INFO

Title: 000273355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O3
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: -949.689698572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0127 -3.1904 2.4046 4.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0834 -117.1453 -108.8994 9.5818 14.0524 9.2444

JOB |

Energies

Energy Value Units
SCF Done: -949.689721722 Eh
Zero-point correction 0.304966 Eh
Thermal correction to Energy 0.325772 Eh
Thermal correction to Enthalpy 0.326716 Eh
Thermal correction to Gibbs Free Energy 0.251367 Eh
Sum of electronic and zero-point Energies -949.384755 Eh
Sum of electronic and thermal Energies -949.363950 Eh
Sum of electronic and thermal Enthalpies -949.363006 Eh
Sum of electronic and thermal Free Energies -949.438355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9705 -3.0457 2.6174 4.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4520 -115.9956 -110.5136 9.9226 13.7448 9.5048

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