GENERAL INFO

Title: 000202538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121208
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: -532.081858772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1160 4.9502 -0.1267 5.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2214 -62.0554 -65.8026 -3.8582 -1.2286 -1.2913

JOB |

Energies

Energy Value Units
SCF Done: -532.081855049 Eh
Zero-point correction 0.167712 Eh
Thermal correction to Energy 0.178705 Eh
Thermal correction to Enthalpy 0.179650 Eh
Thermal correction to Gibbs Free Energy 0.130579 Eh
Sum of electronic and zero-point Energies -531.914143 Eh
Sum of electronic and thermal Energies -531.903150 Eh
Sum of electronic and thermal Enthalpies -531.902205 Eh
Sum of electronic and thermal Free Energies -531.951276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2229 4.9027 -0.1415 5.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3356 -62.6200 -65.8247 -3.7190 -1.2829 -1.3942

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