GENERAL INFO

Title: 000000773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 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: -548.061911611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4070 -1.6026 1.3544 5.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2600 -59.0158 -66.0915 -1.0640 3.3511 -0.6874

JOB |

Energies

Energy Value Units
SCF Done: -548.061910101 Eh
Zero-point correction 0.156189 Eh
Thermal correction to Energy 0.166700 Eh
Thermal correction to Enthalpy 0.167644 Eh
Thermal correction to Gibbs Free Energy 0.119436 Eh
Sum of electronic and zero-point Energies -547.905721 Eh
Sum of electronic and thermal Energies -547.895210 Eh
Sum of electronic and thermal Enthalpies -547.894266 Eh
Sum of electronic and thermal Free Energies -547.942474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5537 -1.2885 -1.0663 5.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5218 -59.1938 -66.2257 0.7193 3.8421 -1.7506

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