GENERAL INFO

Title: 000209364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -867.321252128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6289 -1.1946 -0.0483 4.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1546 -106.6591 -102.1380 -2.9193 0.0015 -1.4553

JOB |

Energies

Energy Value Units
SCF Done: -867.321271742 Eh
Zero-point correction 0.249525 Eh
Thermal correction to Energy 0.267734 Eh
Thermal correction to Enthalpy 0.268678 Eh
Thermal correction to Gibbs Free Energy 0.203408 Eh
Sum of electronic and zero-point Energies -867.071747 Eh
Sum of electronic and thermal Energies -867.053538 Eh
Sum of electronic and thermal Enthalpies -867.052594 Eh
Sum of electronic and thermal Free Energies -867.117864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5839 1.3574 -0.0338 4.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4177 -106.8940 -102.0730 3.0108 -0.2135 -1.3010

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