GENERAL INFO

Title: 000047819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30922
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: -583.398909822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3218 -5.3819 0.6707 5.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8631 -76.1455 -68.5686 -6.3765 2.3191 -0.2252

JOB |

Energies

Energy Value Units
SCF Done: -583.398912373 Eh
Zero-point correction 0.183031 Eh
Thermal correction to Energy 0.195532 Eh
Thermal correction to Enthalpy 0.196476 Eh
Thermal correction to Gibbs Free Energy 0.143284 Eh
Sum of electronic and zero-point Energies -583.215881 Eh
Sum of electronic and thermal Energies -583.203381 Eh
Sum of electronic and thermal Enthalpies -583.202437 Eh
Sum of electronic and thermal Free Energies -583.255629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4090 5.2117 1.4200 5.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9743 -76.4408 -68.6797 -6.0104 -3.8699 -1.1235

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