GENERAL INFO

Title: 000081931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -568.787347501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7350 1.5116 0.0695 4.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2425 -60.5890 -71.0964 -4.4274 -0.3331 0.1342

JOB |

Energies

Energy Value Units
SCF Done: -568.787348767 Eh
Zero-point correction 0.147129 Eh
Thermal correction to Energy 0.158373 Eh
Thermal correction to Enthalpy 0.159317 Eh
Thermal correction to Gibbs Free Energy 0.108951 Eh
Sum of electronic and zero-point Energies -568.640220 Eh
Sum of electronic and thermal Energies -568.628976 Eh
Sum of electronic and thermal Enthalpies -568.628031 Eh
Sum of electronic and thermal Free Energies -568.678398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7404 -1.4999 0.0074 4.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8449 -60.5859 -71.0967 -4.4306 -0.0090 -0.0029

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