GENERAL INFO

Title: 000088923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56139
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: -547.969717482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6412 -0.7187 0.9933 7.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7947 -67.5328 -64.1478 0.0175 1.3741 -0.2714

JOB |

Energies

Energy Value Units
SCF Done: -547.969704546 Eh
Zero-point correction 0.154470 Eh
Thermal correction to Energy 0.165134 Eh
Thermal correction to Enthalpy 0.166079 Eh
Thermal correction to Gibbs Free Energy 0.116483 Eh
Sum of electronic and zero-point Energies -547.815235 Eh
Sum of electronic and thermal Energies -547.804570 Eh
Sum of electronic and thermal Enthalpies -547.803626 Eh
Sum of electronic and thermal Free Energies -547.853221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6664 -0.3861 0.9844 7.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8109 -67.5523 -64.1190 -0.0614 1.1970 0.4702

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