GENERAL INFO

Title: 000196015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 8 O 1
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: -1054.88706726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7643 0.5555 -0.0515 1.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8129 -141.8213 -134.2321 -16.6077 7.3762 -1.0710

JOB |

Energies

Energy Value Units
SCF Done: -1054.88702341 Eh
Zero-point correction 0.301289 Eh
Thermal correction to Energy 0.321534 Eh
Thermal correction to Enthalpy 0.322479 Eh
Thermal correction to Gibbs Free Energy 0.250729 Eh
Sum of electronic and zero-point Energies -1054.585735 Eh
Sum of electronic and thermal Energies -1054.565489 Eh
Sum of electronic and thermal Enthalpies -1054.564545 Eh
Sum of electronic and thermal Free Energies -1054.636295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7644 0.5466 0.1058 1.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0465 -141.1799 -135.1563 -17.6026 2.9253 -2.1173

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