GENERAL INFO

Title: 000181688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -549.285584222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 4.9608 -1.2225 5.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8394 -57.2904 -65.0017 -0.0030 -0.0046 0.7967

JOB |

Energies

Energy Value Units
SCF Done: -549.285584244 Eh
Zero-point correction 0.177755 Eh
Thermal correction to Energy 0.188803 Eh
Thermal correction to Enthalpy 0.189747 Eh
Thermal correction to Gibbs Free Energy 0.140983 Eh
Sum of electronic and zero-point Energies -549.107829 Eh
Sum of electronic and thermal Energies -549.096781 Eh
Sum of electronic and thermal Enthalpies -549.095837 Eh
Sum of electronic and thermal Free Energies -549.144601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -4.9653 1.2040 5.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8395 -57.7337 -65.0161 0.0017 0.0009 0.9206

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