GENERAL INFO

Title: 000010300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -493.849041420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6149 -3.3919 -1.6076 5.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6499 -60.7885 -58.9902 10.8195 -3.9159 -2.9005

JOB |

Energies

Energy Value Units
SCF Done: -493.849028658 Eh
Zero-point correction 0.160246 Eh
Thermal correction to Energy 0.170079 Eh
Thermal correction to Enthalpy 0.171024 Eh
Thermal correction to Gibbs Free Energy 0.125356 Eh
Sum of electronic and zero-point Energies -493.688783 Eh
Sum of electronic and thermal Energies -493.678949 Eh
Sum of electronic and thermal Enthalpies -493.678005 Eh
Sum of electronic and thermal Free Energies -493.723672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6249 4.5602 -1.2039 5.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1934 -66.4219 -59.2226 9.1110 4.7895 0.9274

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