GENERAL INFO

Title: 000109021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 6 O 2
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: -868.411155798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5737 0.1871 3.6188 3.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1829 -94.1792 -101.9273 -0.7932 15.1549 8.5470

JOB |

Energies

Energy Value Units
SCF Done: -868.411130312 Eh
Zero-point correction 0.269808 Eh
Thermal correction to Energy 0.288167 Eh
Thermal correction to Enthalpy 0.289111 Eh
Thermal correction to Gibbs Free Energy 0.221619 Eh
Sum of electronic and zero-point Energies -868.141322 Eh
Sum of electronic and thermal Energies -868.122963 Eh
Sum of electronic and thermal Enthalpies -868.122019 Eh
Sum of electronic and thermal Free Energies -868.189512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1793 -1.0384 -3.5139 3.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1643 -92.2592 -106.5252 -3.3123 -14.3900 2.8338

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