GENERAL INFO

Title: 000208858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123204
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: -1212.87247123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8470 -1.1151 1.5375 2.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6018 -128.4875 -147.3170 -11.8645 6.0876 3.4477

JOB |

Energies

Energy Value Units
SCF Done: -1212.87249594 Eh
Zero-point correction 0.306964 Eh
Thermal correction to Energy 0.329785 Eh
Thermal correction to Enthalpy 0.330729 Eh
Thermal correction to Gibbs Free Energy 0.248920 Eh
Sum of electronic and zero-point Energies -1212.565532 Eh
Sum of electronic and thermal Energies -1212.542711 Eh
Sum of electronic and thermal Enthalpies -1212.541767 Eh
Sum of electronic and thermal Free Energies -1212.623576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4389 0.0824 1.5004 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0245 -124.6656 -146.0539 7.5784 -5.5601 3.4383

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