GENERAL INFO

Title: 000148325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 O 6
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: -1250.01994539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0733 2.6502 -0.4371 4.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9676 -131.0022 -145.5971 3.3427 -1.1139 -3.0012

JOB |

Energies

Energy Value Units
SCF Done: -1250.01997511 Eh
Zero-point correction 0.303808 Eh
Thermal correction to Energy 0.328105 Eh
Thermal correction to Enthalpy 0.329050 Eh
Thermal correction to Gibbs Free Energy 0.247772 Eh
Sum of electronic and zero-point Energies -1249.716167 Eh
Sum of electronic and thermal Energies -1249.691870 Eh
Sum of electronic and thermal Enthalpies -1249.690926 Eh
Sum of electronic and thermal Free Energies -1249.772203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 -2.8067 0.1215 4.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2051 -130.8441 -145.9625 -4.3077 0.9427 -1.6976

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