GENERAL INFO

Title: 000158962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 3
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: -833.143141866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6066 -0.2126 1.0626 4.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7091 -105.4158 -95.8399 -3.0385 -6.6839 0.2768

JOB |

Energies

Energy Value Units
SCF Done: -833.143158200 Eh
Zero-point correction 0.243410 Eh
Thermal correction to Energy 0.260381 Eh
Thermal correction to Enthalpy 0.261325 Eh
Thermal correction to Gibbs Free Energy 0.198200 Eh
Sum of electronic and zero-point Energies -832.899748 Eh
Sum of electronic and thermal Energies -832.882778 Eh
Sum of electronic and thermal Enthalpies -832.881833 Eh
Sum of electronic and thermal Free Energies -832.944958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6206 -0.1544 1.0112 4.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4493 -105.2147 -95.9651 -2.6305 -6.8044 -0.3549

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