GENERAL INFO

Title: 000073269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44383
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: -532.074674845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6698 -4.1881 0.9529 4.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1426 -61.4472 -65.5963 1.3531 1.9176 -2.3353

JOB |

Energies

Energy Value Units
SCF Done: -532.074684722 Eh
Zero-point correction 0.168400 Eh
Thermal correction to Energy 0.179012 Eh
Thermal correction to Enthalpy 0.179956 Eh
Thermal correction to Gibbs Free Energy 0.131645 Eh
Sum of electronic and zero-point Energies -531.906285 Eh
Sum of electronic and thermal Energies -531.895673 Eh
Sum of electronic and thermal Enthalpies -531.894729 Eh
Sum of electronic and thermal Free Energies -531.943040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6265 -4.2982 -0.3384 4.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5021 -61.0278 -66.1795 -0.3823 2.1422 1.7582

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