GENERAL INFO

Title: 000283566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N7O6
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: -1607.42924334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1207 -3.0141 -0.7350 3.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2798 -166.8214 -184.1805 9.7991 -6.9479 -12.8112

JOB |

Energies

Energy Value Units
SCF Done: -1607.42917082 Eh
Zero-point correction 0.406000 Eh
Thermal correction to Energy 0.435437 Eh
Thermal correction to Enthalpy 0.436381 Eh
Thermal correction to Gibbs Free Energy 0.343594 Eh
Sum of electronic and zero-point Energies -1607.023171 Eh
Sum of electronic and thermal Energies -1606.993734 Eh
Sum of electronic and thermal Enthalpies -1606.992790 Eh
Sum of electronic and thermal Free Energies -1607.085576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2032 -2.7611 -1.2820 3.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.8063 -163.9345 -188.2618 12.4153 -4.4300 -8.6790

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