GENERAL INFO

Title: 000125537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -606.944762704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6174 5.9938 0.1416 6.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9725 -67.3530 -76.8808 14.7664 0.1397 -0.6216

JOB |

Energies

Energy Value Units
SCF Done: -606.944764626 Eh
Zero-point correction 0.156644 Eh
Thermal correction to Energy 0.167541 Eh
Thermal correction to Enthalpy 0.168485 Eh
Thermal correction to Gibbs Free Energy 0.118824 Eh
Sum of electronic and zero-point Energies -606.788120 Eh
Sum of electronic and thermal Energies -606.777224 Eh
Sum of electronic and thermal Enthalpies -606.776280 Eh
Sum of electronic and thermal Free Energies -606.825940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6997 5.9644 0.3150 6.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7707 -68.0465 -77.0323 14.5744 1.1304 -1.2310

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