GENERAL INFO

Title: 000081341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50032
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: -530.804241056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7578 2.1111 0.0002 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7152 -68.3334 -63.4683 5.7388 -0.0013 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -530.804235127 Eh
Zero-point correction 0.143168 Eh
Thermal correction to Energy 0.153530 Eh
Thermal correction to Enthalpy 0.154474 Eh
Thermal correction to Gibbs Free Energy 0.105683 Eh
Sum of electronic and zero-point Energies -530.661067 Eh
Sum of electronic and thermal Energies -530.650705 Eh
Sum of electronic and thermal Enthalpies -530.649761 Eh
Sum of electronic and thermal Free Energies -530.698553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7718 -2.1060 0.0002 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0354 -68.4348 -63.4682 6.2132 0.0010 0.0071

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