GENERAL INFO

Title: 000069134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42652
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: -530.879427327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1890 -0.7531 0.0626 4.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4784 -53.6879 -69.5269 4.3532 -0.1875 0.5994

JOB |

Energies

Energy Value Units
SCF Done: -530.879424722 Eh
Zero-point correction 0.146135 Eh
Thermal correction to Energy 0.156018 Eh
Thermal correction to Enthalpy 0.156963 Eh
Thermal correction to Gibbs Free Energy 0.111536 Eh
Sum of electronic and zero-point Energies -530.733289 Eh
Sum of electronic and thermal Energies -530.723406 Eh
Sum of electronic and thermal Enthalpies -530.722462 Eh
Sum of electronic and thermal Free Energies -530.767888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1990 0.6977 0.0056 4.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1598 -53.8044 -69.5548 -4.1845 0.0117 0.0243

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