GENERAL INFO

Title: 000249173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N7O6
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: -1721.17788164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8172 3.5518 -1.3549 8.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1774 -204.3874 -271.8453 -30.5997 -0.2642 -43.5839

JOB |

Energies

Energy Value Units
SCF Done: -1721.17782562 Eh
Zero-point correction 0.418045 Eh
Thermal correction to Energy 0.451122 Eh
Thermal correction to Enthalpy 0.452066 Eh
Thermal correction to Gibbs Free Energy 0.346523 Eh
Sum of electronic and zero-point Energies -1720.759780 Eh
Sum of electronic and thermal Energies -1720.726704 Eh
Sum of electronic and thermal Enthalpies -1720.725760 Eh
Sum of electronic and thermal Free Energies -1720.831303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8624 6.8836 4.4712 8.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.6176 -233.3012 -191.4712 16.6142 -20.5321 31.8907

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