GENERAL INFO

Title: 000250711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155651
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: -548.096915667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2043 -4.6293 -0.0565 4.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2217 -53.0230 -66.1407 -0.2827 0.3702 0.1905

JOB |

Energies

Energy Value Units
SCF Done: -548.096939361 Eh
Zero-point correction 0.155640 Eh
Thermal correction to Energy 0.166746 Eh
Thermal correction to Enthalpy 0.167690 Eh
Thermal correction to Gibbs Free Energy 0.119357 Eh
Sum of electronic and zero-point Energies -547.941300 Eh
Sum of electronic and thermal Energies -547.930194 Eh
Sum of electronic and thermal Enthalpies -547.929250 Eh
Sum of electronic and thermal Free Energies -547.977582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -4.6340 0.0021 4.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2468 -53.1282 -66.1095 0.4280 0.0046 0.0040

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