GENERAL INFO

Title: 000024051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -570.043494884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 1.2517 2.0693 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5155 -64.2456 -74.0794 -3.4167 1.6630 -5.0802

JOB |

Energies

Energy Value Units
SCF Done: -570.043503598 Eh
Zero-point correction 0.172585 Eh
Thermal correction to Energy 0.184447 Eh
Thermal correction to Enthalpy 0.185391 Eh
Thermal correction to Gibbs Free Energy 0.134625 Eh
Sum of electronic and zero-point Energies -569.870918 Eh
Sum of electronic and thermal Energies -569.859057 Eh
Sum of electronic and thermal Enthalpies -569.858113 Eh
Sum of electronic and thermal Free Energies -569.908879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 -1.1742 -2.1089 2.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8184 -64.3293 -75.3869 3.9830 -0.6372 -4.4103

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