GENERAL INFO

Title: 000027003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18776
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: -531.927919863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1305 -1.3223 -3.1347 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3280 -64.0049 -63.7733 1.3144 9.2840 -0.2106

JOB |

Energies

Energy Value Units
SCF Done: -531.927908326 Eh
Zero-point correction 0.164992 Eh
Thermal correction to Energy 0.175782 Eh
Thermal correction to Enthalpy 0.176726 Eh
Thermal correction to Gibbs Free Energy 0.127267 Eh
Sum of electronic and zero-point Energies -531.762917 Eh
Sum of electronic and thermal Energies -531.752126 Eh
Sum of electronic and thermal Enthalpies -531.751182 Eh
Sum of electronic and thermal Free Energies -531.800641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0078 -1.9788 2.9000 4.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5262 -64.9556 -63.4619 -4.8778 8.9621 1.0947

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