GENERAL INFO

Title: 000070505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -532.075205960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4116 1.3054 -0.6482 4.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6398 -79.4317 -65.3120 2.2202 -1.1065 -0.1705

JOB |

Energies

Energy Value Units
SCF Done: -532.075205386 Eh
Zero-point correction 0.167393 Eh
Thermal correction to Energy 0.178273 Eh
Thermal correction to Enthalpy 0.179217 Eh
Thermal correction to Gibbs Free Energy 0.130653 Eh
Sum of electronic and zero-point Energies -531.907812 Eh
Sum of electronic and thermal Energies -531.896933 Eh
Sum of electronic and thermal Enthalpies -531.895988 Eh
Sum of electronic and thermal Free Energies -531.944552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4333 -1.2166 0.6727 4.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3011 -79.5590 -65.3286 -1.5623 1.1228 -0.1347

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