GENERAL INFO

Title: 000011976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 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: -456.873643822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5208 -0.1932 -0.0067 0.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1301 -46.9655 -66.1489 2.8056 0.0281 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -456.873644027 Eh
Zero-point correction 0.162683 Eh
Thermal correction to Energy 0.173092 Eh
Thermal correction to Enthalpy 0.174036 Eh
Thermal correction to Gibbs Free Energy 0.127876 Eh
Sum of electronic and zero-point Energies -456.710961 Eh
Sum of electronic and thermal Energies -456.700552 Eh
Sum of electronic and thermal Enthalpies -456.699608 Eh
Sum of electronic and thermal Free Energies -456.745768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5210 0.1926 0.0067 0.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0886 -46.9678 -66.1489 -2.8120 -0.0284 -0.0058

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