GENERAL INFO

Title: 000208860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1212.87884176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8880 -3.1389 -0.2543 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2179 -148.0079 -144.0875 6.2124 0.1156 -0.2571

JOB |

Energies

Energy Value Units
SCF Done: -1212.87884118 Eh
Zero-point correction 0.306591 Eh
Thermal correction to Energy 0.329585 Eh
Thermal correction to Enthalpy 0.330529 Eh
Thermal correction to Gibbs Free Energy 0.248913 Eh
Sum of electronic and zero-point Energies -1212.572251 Eh
Sum of electronic and thermal Energies -1212.549257 Eh
Sum of electronic and thermal Enthalpies -1212.548312 Eh
Sum of electronic and thermal Free Energies -1212.629928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9223 3.1059 0.0581 5.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1452 -148.0508 -144.0749 -6.9358 0.0266 -0.1925

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