GENERAL INFO

Title: 000282956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N5O7
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: -1609.82864798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6852 1.2783 0.2747 2.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7239 -184.9311 -184.8756 29.1045 17.0264 4.4717

JOB |

Energies

Energy Value Units
SCF Done: -1609.82867270 Eh
Zero-point correction 0.381932 Eh
Thermal correction to Energy 0.411616 Eh
Thermal correction to Enthalpy 0.412560 Eh
Thermal correction to Gibbs Free Energy 0.317607 Eh
Sum of electronic and zero-point Energies -1609.446741 Eh
Sum of electronic and thermal Energies -1609.417057 Eh
Sum of electronic and thermal Enthalpies -1609.416113 Eh
Sum of electronic and thermal Free Energies -1609.511066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6675 -1.3047 0.3257 2.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.1485 -184.5252 -184.9941 26.0931 -20.9421 -4.2154

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