GENERAL INFO

Title: 000101493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -494.870872157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4516 2.7170 0.5340 4.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2939 -58.9441 -67.5896 9.4762 1.6401 -0.1736

JOB |

Energies

Energy Value Units
SCF Done: -494.870856239 Eh
Zero-point correction 0.165925 Eh
Thermal correction to Energy 0.176785 Eh
Thermal correction to Enthalpy 0.177729 Eh
Thermal correction to Gibbs Free Energy 0.128071 Eh
Sum of electronic and zero-point Energies -494.704931 Eh
Sum of electronic and thermal Energies -494.694071 Eh
Sum of electronic and thermal Enthalpies -494.693127 Eh
Sum of electronic and thermal Free Energies -494.742785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4139 2.8155 0.0105 4.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8850 -59.5083 -67.3817 9.8301 -0.0116 -0.0080

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