GENERAL INFO

Title: 000094745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61572
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: -532.076152809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3942 1.3657 -0.1343 3.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0951 -72.8311 -63.2232 -10.3672 0.7035 0.4349

JOB |

Energies

Energy Value Units
SCF Done: -532.076129973 Eh
Zero-point correction 0.169707 Eh
Thermal correction to Energy 0.179388 Eh
Thermal correction to Enthalpy 0.180332 Eh
Thermal correction to Gibbs Free Energy 0.133785 Eh
Sum of electronic and zero-point Energies -531.906423 Eh
Sum of electronic and thermal Energies -531.896742 Eh
Sum of electronic and thermal Enthalpies -531.895798 Eh
Sum of electronic and thermal Free Energies -531.942345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4092 -1.3328 -0.0547 3.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1263 -73.2009 -63.2197 -10.1106 -0.5354 -0.3320

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