GENERAL INFO

Title: 000230306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N3O
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: -474.094589285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4937 5.9343 -0.0772 6.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5111 -58.5316 -60.7668 -15.1259 0.7477 -0.5343

JOB |

Energies

Energy Value Units
SCF Done: -474.094601912 Eh
Zero-point correction 0.173224 Eh
Thermal correction to Energy 0.183664 Eh
Thermal correction to Enthalpy 0.184608 Eh
Thermal correction to Gibbs Free Energy 0.136170 Eh
Sum of electronic and zero-point Energies -473.921378 Eh
Sum of electronic and thermal Energies -473.910938 Eh
Sum of electronic and thermal Enthalpies -473.909994 Eh
Sum of electronic and thermal Free Energies -473.958432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4420 5.9527 0.2021 6.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2260 -59.5921 -60.7849 15.2359 0.9311 0.2158

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