GENERAL INFO

Title: 000110863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 O 5
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: -1250.83787194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1807 -0.6315 -0.7023 5.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5671 -160.1138 -155.2024 -0.8212 12.0538 12.5998

JOB |

Energies

Energy Value Units
SCF Done: -1250.83787901 Eh
Zero-point correction 0.309183 Eh
Thermal correction to Energy 0.333553 Eh
Thermal correction to Enthalpy 0.334497 Eh
Thermal correction to Gibbs Free Energy 0.252798 Eh
Sum of electronic and zero-point Energies -1250.528696 Eh
Sum of electronic and thermal Energies -1250.504326 Eh
Sum of electronic and thermal Enthalpies -1250.503382 Eh
Sum of electronic and thermal Free Energies -1250.585081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1764 0.1175 -0.9573 5.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0528 -160.2446 -152.1705 -8.6405 16.2096 10.1815

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