GENERAL INFO

Title: 000286177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N5O5
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: -1382.21824739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2069 -3.3069 0.6161 9.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3473 -186.7774 -169.7030 -7.0023 3.2987 2.7186

JOB |

Energies

Energy Value Units
SCF Done: -1382.21823338 Eh
Zero-point correction 0.340192 Eh
Thermal correction to Energy 0.365724 Eh
Thermal correction to Enthalpy 0.366668 Eh
Thermal correction to Gibbs Free Energy 0.280929 Eh
Sum of electronic and zero-point Energies -1381.878042 Eh
Sum of electronic and thermal Energies -1381.852510 Eh
Sum of electronic and thermal Enthalpies -1381.851566 Eh
Sum of electronic and thermal Free Energies -1381.937304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1238 3.5768 0.2248 9.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6322 -186.3750 -169.5146 -7.4439 -2.8047 -1.6352

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