GENERAL INFO

Title: 000253644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O7
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: -1364.41401458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5191 -2.1325 2.8440 5.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3306 -160.0318 -150.6264 4.0003 6.6271 14.8352

JOB |

Energies

Energy Value Units
SCF Done: -1364.41396572 Eh
Zero-point correction 0.335800 Eh
Thermal correction to Energy 0.362339 Eh
Thermal correction to Enthalpy 0.363283 Eh
Thermal correction to Gibbs Free Energy 0.273873 Eh
Sum of electronic and zero-point Energies -1364.078166 Eh
Sum of electronic and thermal Energies -1364.051627 Eh
Sum of electronic and thermal Enthalpies -1364.050683 Eh
Sum of electronic and thermal Free Energies -1364.140093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8426 2.4543 2.0567 5.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0797 -141.7830 -167.2564 1.6603 1.1415 -10.2308

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