GENERAL INFO

Title: 000227129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O
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: -455.704193882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2783 -1.4829 0.5590 5.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6388 -54.8132 -58.2371 -10.7961 0.5113 -3.4692

JOB |

Energies

Energy Value Units
SCF Done: -455.704186737 Eh
Zero-point correction 0.141551 Eh
Thermal correction to Energy 0.150148 Eh
Thermal correction to Enthalpy 0.151092 Eh
Thermal correction to Gibbs Free Energy 0.107103 Eh
Sum of electronic and zero-point Energies -455.562636 Eh
Sum of electronic and thermal Energies -455.554038 Eh
Sum of electronic and thermal Enthalpies -455.553094 Eh
Sum of electronic and thermal Free Energies -455.597083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4100 0.9638 0.4126 5.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2788 -50.6096 -60.6325 7.1261 4.1468 -2.2393

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