GENERAL INFO

Title: 000220389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N4O5
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: -1328.12160984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 -1.6869 4.7137 5.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7074 -206.2282 -150.7755 0.1766 -0.6188 -10.7152

JOB |

Energies

Energy Value Units
SCF Done: -1328.12166095 Eh
Zero-point correction 0.344592 Eh
Thermal correction to Energy 0.370126 Eh
Thermal correction to Enthalpy 0.371071 Eh
Thermal correction to Gibbs Free Energy 0.283306 Eh
Sum of electronic and zero-point Energies -1327.777069 Eh
Sum of electronic and thermal Energies -1327.751534 Eh
Sum of electronic and thermal Enthalpies -1327.750590 Eh
Sum of electronic and thermal Free Energies -1327.838355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 2.3305 -4.4302 5.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7096 -202.0079 -154.9389 0.0209 0.0130 -18.1138

Report data Creative Commons License
This HTML file Creative Commons License