GENERAL INFO

Title: 000263404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4O5
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: -1329.29222470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5604 -3.4431 -2.1003 9.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9147 -162.8062 -157.0775 -4.1976 1.5514 -7.1316

JOB |

Energies

Energy Value Units
SCF Done: -1329.29218390 Eh
Zero-point correction 0.369112 Eh
Thermal correction to Energy 0.394223 Eh
Thermal correction to Enthalpy 0.395167 Eh
Thermal correction to Gibbs Free Energy 0.310994 Eh
Sum of electronic and zero-point Energies -1328.923072 Eh
Sum of electronic and thermal Energies -1328.897961 Eh
Sum of electronic and thermal Enthalpies -1328.897017 Eh
Sum of electronic and thermal Free Energies -1328.981190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9693 -2.7170 -1.3148 9.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5409 -163.2151 -156.5125 0.2138 3.9854 -6.8534

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