GENERAL INFO

Title: 000269323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N7O5
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: -1532.27941987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1312 -4.3664 -4.1663 6.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1326 -172.7017 -193.2130 28.8115 -21.0376 3.7680

JOB |

Energies

Energy Value Units
SCF Done: -1532.27937053 Eh
Zero-point correction 0.403176 Eh
Thermal correction to Energy 0.432575 Eh
Thermal correction to Enthalpy 0.433519 Eh
Thermal correction to Gibbs Free Energy 0.337034 Eh
Sum of electronic and zero-point Energies -1531.876195 Eh
Sum of electronic and thermal Energies -1531.846796 Eh
Sum of electronic and thermal Enthalpies -1531.845852 Eh
Sum of electronic and thermal Free Energies -1531.942336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0664 4.8221 3.6493 6.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1142 -172.5534 -193.9494 -26.8154 23.4975 0.8608

Report data Creative Commons License
This HTML file Creative Commons License