GENERAL INFO

Title: 000000775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 1
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: -472.880271177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0031 -0.7675 -1.7178 2.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7978 -53.9246 -59.0035 -12.2376 7.6723 -5.9354

JOB |

Energies

Energy Value Units
SCF Done: -472.880273681 Eh
Zero-point correction 0.150281 Eh
Thermal correction to Energy 0.160239 Eh
Thermal correction to Enthalpy 0.161183 Eh
Thermal correction to Gibbs Free Energy 0.113732 Eh
Sum of electronic and zero-point Energies -472.729993 Eh
Sum of electronic and thermal Energies -472.720035 Eh
Sum of electronic and thermal Enthalpies -472.719090 Eh
Sum of electronic and thermal Free Energies -472.766542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0660 -0.7263 1.6977 2.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1067 -56.0649 -58.7026 13.4640 8.3940 5.4952

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