GENERAL INFO

Title: 000152372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 6 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: -1207.62514654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4698 -3.3493 2.4147 6.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5122 -129.2428 -144.0506 6.6468 -4.6480 -6.6510

JOB |

Energies

Energy Value Units
SCF Done: -1207.62511590 Eh
Zero-point correction 0.281163 Eh
Thermal correction to Energy 0.304153 Eh
Thermal correction to Enthalpy 0.305097 Eh
Thermal correction to Gibbs Free Energy 0.224088 Eh
Sum of electronic and zero-point Energies -1207.343952 Eh
Sum of electronic and thermal Energies -1207.320963 Eh
Sum of electronic and thermal Enthalpies -1207.320019 Eh
Sum of electronic and thermal Free Energies -1207.401028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0985 -4.3534 -1.1304 6.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4732 -124.1864 -146.9862 -6.8089 -1.3310 0.7957

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