GENERAL INFO

Title: 000250406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2
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: -606.981753005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2476 2.9092 -0.0032 3.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6958 -59.8439 -80.5601 -7.2619 -0.0446 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -606.981746407 Eh
Zero-point correction 0.157816 Eh
Thermal correction to Energy 0.168717 Eh
Thermal correction to Enthalpy 0.169661 Eh
Thermal correction to Gibbs Free Energy 0.121452 Eh
Sum of electronic and zero-point Energies -606.823931 Eh
Sum of electronic and thermal Energies -606.813029 Eh
Sum of electronic and thermal Enthalpies -606.812085 Eh
Sum of electronic and thermal Free Energies -606.860295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1934 2.9503 0.0035 3.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3028 -59.8431 -80.5602 -7.0332 0.0005 -0.0159

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