GENERAL INFO

Title: 000135379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68969
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: -548.061911709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4069 -1.6027 1.3541 5.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2595 -59.0148 -66.0931 -1.0647 3.3521 -0.6878

JOB |

Energies

Energy Value Units
SCF Done: -548.061910232 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 -1.0660 5.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5216 -59.1926 -66.2271 0.7202 3.8427 -1.7512

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