GENERAL INFO

Title: 000085353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 4
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: -1137.61224387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0023 -0.0151 0.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8207 -128.2409 -138.6175 -0.0020 -0.0127 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1137.61224387 Eh
Zero-point correction 0.305758 Eh
Thermal correction to Energy 0.326291 Eh
Thermal correction to Enthalpy 0.327235 Eh
Thermal correction to Gibbs Free Energy 0.253192 Eh
Sum of electronic and zero-point Energies -1137.306486 Eh
Sum of electronic and thermal Energies -1137.285953 Eh
Sum of electronic and thermal Enthalpies -1137.285009 Eh
Sum of electronic and thermal Free Energies -1137.359051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0023 0.0151 0.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8208 -128.2409 -138.6175 0.0018 0.0014 0.0001

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