GENERAL INFO

Title: 000145666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -530.757875277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1202 4.4392 -0.3796 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6587 -57.1374 -66.6377 -1.2795 0.3443 -0.0564

JOB |

Energies

Energy Value Units
SCF Done: -530.757856552 Eh
Zero-point correction 0.142330 Eh
Thermal correction to Energy 0.152540 Eh
Thermal correction to Enthalpy 0.153484 Eh
Thermal correction to Gibbs Free Energy 0.106023 Eh
Sum of electronic and zero-point Energies -530.615527 Eh
Sum of electronic and thermal Energies -530.605317 Eh
Sum of electronic and thermal Enthalpies -530.604372 Eh
Sum of electronic and thermal Free Energies -530.651833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0641 4.4940 0.0421 5.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4620 -57.4852 -66.6112 -1.4698 -0.3050 -0.1660

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