GENERAL INFO

Title: 000064375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1212.06871222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.0944 -0.0237 0.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6612 -160.2791 -159.9577 -1.9454 5.1821 -0.2431

JOB |

Energies

Energy Value Units
SCF Done: -1212.06875095 Eh
Zero-point correction 0.305595 Eh
Thermal correction to Energy 0.326861 Eh
Thermal correction to Enthalpy 0.327805 Eh
Thermal correction to Gibbs Free Energy 0.256246 Eh
Sum of electronic and zero-point Energies -1211.763156 Eh
Sum of electronic and thermal Energies -1211.741890 Eh
Sum of electronic and thermal Enthalpies -1211.740946 Eh
Sum of electronic and thermal Free Energies -1211.812505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0069 0.0967 0.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1416 -160.3969 -160.3597 0.0237 -0.7489 0.0639

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