GENERAL INFO

Title: 000077023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48329
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: -456.826501898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0902 1.0647 -0.1504 1.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2775 -52.7178 -62.5026 8.0548 -0.0466 -0.2787

JOB |

Energies

Energy Value Units
SCF Done: -456.826493460 Eh
Zero-point correction 0.162414 Eh
Thermal correction to Energy 0.172590 Eh
Thermal correction to Enthalpy 0.173534 Eh
Thermal correction to Gibbs Free Energy 0.126582 Eh
Sum of electronic and zero-point Energies -456.664079 Eh
Sum of electronic and thermal Energies -456.653904 Eh
Sum of electronic and thermal Enthalpies -456.652960 Eh
Sum of electronic and thermal Free Energies -456.699911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1000 1.0620 0.1628 1.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5005 -52.7025 -62.4785 -8.1316 0.1330 0.2100

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