GENERAL INFO

Title: 000032722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 5 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: -583.520434172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9640 2.3350 -0.3400 2.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7614 -61.3063 -72.4161 -4.6742 1.7550 -3.0444

JOB |

Energies

Energy Value Units
SCF Done: -583.520427739 Eh
Zero-point correction 0.183923 Eh
Thermal correction to Energy 0.196121 Eh
Thermal correction to Enthalpy 0.197065 Eh
Thermal correction to Gibbs Free Energy 0.145863 Eh
Sum of electronic and zero-point Energies -583.336504 Eh
Sum of electronic and thermal Energies -583.324307 Eh
Sum of electronic and thermal Enthalpies -583.323363 Eh
Sum of electronic and thermal Free Energies -583.374565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9666 2.3558 -0.1124 2.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5657 -60.9233 -72.9994 -4.7141 0.8914 -1.5256

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