GENERAL INFO

Title: 000260119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N4O5
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: -1405.56236280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6474 12.5759 -2.7856 12.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2559 -206.3942 -162.9801 -21.9471 3.3593 9.3653

JOB |

Energies

Energy Value Units
SCF Done: -1405.56239051 Eh
Zero-point correction 0.382004 Eh
Thermal correction to Energy 0.408170 Eh
Thermal correction to Enthalpy 0.409114 Eh
Thermal correction to Gibbs Free Energy 0.321621 Eh
Sum of electronic and zero-point Energies -1405.180386 Eh
Sum of electronic and thermal Energies -1405.154220 Eh
Sum of electronic and thermal Enthalpies -1405.153276 Eh
Sum of electronic and thermal Free Energies -1405.240769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3302 -12.1410 -3.9742 12.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8328 -206.8344 -166.2014 -15.9868 -3.4784 -15.3659

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