GENERAL INFO

Title: 000237335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2
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: -532.025662406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2642 -3.1341 -0.0006 4.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6640 -66.3200 -65.2184 -0.6837 -0.0006 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -532.025661227 Eh
Zero-point correction 0.165316 Eh
Thermal correction to Energy 0.176679 Eh
Thermal correction to Enthalpy 0.177623 Eh
Thermal correction to Gibbs Free Energy 0.127112 Eh
Sum of electronic and zero-point Energies -531.860345 Eh
Sum of electronic and thermal Energies -531.848982 Eh
Sum of electronic and thermal Enthalpies -531.848038 Eh
Sum of electronic and thermal Free Energies -531.898549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2363 -3.1628 -0.0006 4.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4033 -66.7507 -65.2184 -1.2060 0.0000 -0.0015

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