GENERAL INFO

Title: 000251516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O5
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: -1252.15136572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9405 6.9918 1.0860 7.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6406 -157.5864 -151.7024 32.7949 -0.0587 -8.5068

JOB |

Energies

Energy Value Units
SCF Done: -1252.15135085 Eh
Zero-point correction 0.339227 Eh
Thermal correction to Energy 0.361563 Eh
Thermal correction to Enthalpy 0.362507 Eh
Thermal correction to Gibbs Free Energy 0.285363 Eh
Sum of electronic and zero-point Energies -1251.812124 Eh
Sum of electronic and thermal Energies -1251.789788 Eh
Sum of electronic and thermal Enthalpies -1251.788844 Eh
Sum of electronic and thermal Free Energies -1251.865988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7282 -7.0390 1.1369 7.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1662 -159.5793 -151.7639 29.7307 1.4720 9.5964

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