GENERAL INFO

Title: 000284264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O4
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: -1177.06297028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0806 1.1939 -1.4732 7.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3765 -129.1331 -148.9981 9.5165 -7.8959 0.0557

JOB |

Energies

Energy Value Units
SCF Done: -1177.06299342 Eh
Zero-point correction 0.332951 Eh
Thermal correction to Energy 0.355105 Eh
Thermal correction to Enthalpy 0.356049 Eh
Thermal correction to Gibbs Free Energy 0.279713 Eh
Sum of electronic and zero-point Energies -1176.730042 Eh
Sum of electronic and thermal Energies -1176.707889 Eh
Sum of electronic and thermal Enthalpies -1176.706944 Eh
Sum of electronic and thermal Free Energies -1176.783280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9423 -1.4858 1.8263 7.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1271 -130.1155 -149.2406 -10.7236 4.8216 2.5664

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