GENERAL INFO

Title: 000146730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78470
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: -530.758242852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4759 -4.2553 0.4468 5.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4834 -63.8759 -66.7519 -8.8896 -0.0976 1.2756

JOB |

Energies

Energy Value Units
SCF Done: -530.758217401 Eh
Zero-point correction 0.142399 Eh
Thermal correction to Energy 0.152563 Eh
Thermal correction to Enthalpy 0.153507 Eh
Thermal correction to Gibbs Free Energy 0.106349 Eh
Sum of electronic and zero-point Energies -530.615818 Eh
Sum of electronic and thermal Energies -530.605654 Eh
Sum of electronic and thermal Enthalpies -530.604710 Eh
Sum of electronic and thermal Free Energies -530.651869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3164 4.4035 0.0386 5.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5502 -64.5977 -66.6633 -8.4998 -0.1297 -0.0640

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