GENERAL INFO

Title: 000023009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -794.910417104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7068 3.7452 0.4214 4.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1140 -100.8835 -91.6323 3.9089 -1.3339 -0.5453

JOB |

Energies

Energy Value Units
SCF Done: -794.910452990 Eh
Zero-point correction 0.239077 Eh
Thermal correction to Energy 0.253628 Eh
Thermal correction to Enthalpy 0.254572 Eh
Thermal correction to Gibbs Free Energy 0.195491 Eh
Sum of electronic and zero-point Energies -794.671376 Eh
Sum of electronic and thermal Energies -794.656825 Eh
Sum of electronic and thermal Enthalpies -794.655881 Eh
Sum of electronic and thermal Free Energies -794.714962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7573 -3.6353 0.9041 4.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3870 -100.5393 -92.0035 3.9410 1.1937 1.7761

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