GENERAL INFO

Title: 000287098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N5O7
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: -1573.09272081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0070 7.6387 -7.9584 12.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0057 -201.3604 -181.1250 36.2887 -41.1113 19.2726

JOB |

Energies

Energy Value Units
SCF Done: -1573.09257406 Eh
Zero-point correction 0.400758 Eh
Thermal correction to Energy 0.429634 Eh
Thermal correction to Enthalpy 0.430578 Eh
Thermal correction to Gibbs Free Energy 0.336416 Eh
Sum of electronic and zero-point Energies -1572.691816 Eh
Sum of electronic and thermal Energies -1572.662940 Eh
Sum of electronic and thermal Enthalpies -1572.661996 Eh
Sum of electronic and thermal Free Energies -1572.756158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0643 8.3803 7.1259 12.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0700 -206.3929 -177.8493 -41.5705 -37.7049 -17.5235

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