GENERAL INFO

Title: 000264745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O9
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: -1647.32172547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3347 1.4501 4.4092 4.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3411 -178.2808 -176.8016 7.4341 -7.0106 11.2803

JOB |

Energies

Energy Value Units
SCF Done: -1647.32162248 Eh
Zero-point correction 0.393712 Eh
Thermal correction to Energy 0.426060 Eh
Thermal correction to Enthalpy 0.427004 Eh
Thermal correction to Gibbs Free Energy 0.326131 Eh
Sum of electronic and zero-point Energies -1646.927911 Eh
Sum of electronic and thermal Energies -1646.895563 Eh
Sum of electronic and thermal Enthalpies -1646.894619 Eh
Sum of electronic and thermal Free Energies -1646.995491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9396 2.0346 -4.2783 4.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9008 -180.6799 -178.0083 -1.2548 -1.6406 -13.0492

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