GENERAL INFO

Title: 000224009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O2
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: -548.087032545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6670 -3.3193 -2.7398 4.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5275 -70.6459 -72.6174 -0.9962 0.2648 -7.6894

JOB |

Energies

Energy Value Units
SCF Done: -548.087060626 Eh
Zero-point correction 0.154426 Eh
Thermal correction to Energy 0.165997 Eh
Thermal correction to Enthalpy 0.166942 Eh
Thermal correction to Gibbs Free Energy 0.116084 Eh
Sum of electronic and zero-point Energies -547.932635 Eh
Sum of electronic and thermal Energies -547.921063 Eh
Sum of electronic and thermal Enthalpies -547.920119 Eh
Sum of electronic and thermal Free Energies -547.970977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5473 -4.0028 -0.7442 4.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2055 -77.8230 -64.5301 2.6352 2.1926 -3.1198

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