GENERAL INFO

Title: 000079131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -415.529895681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -1.7857 0.0000 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7524 -34.6023 -51.3647 -7.0518 -0.0031 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -415.529895723 Eh
Zero-point correction 0.100890 Eh
Thermal correction to Energy 0.108190 Eh
Thermal correction to Enthalpy 0.109134 Eh
Thermal correction to Gibbs Free Energy 0.069082 Eh
Sum of electronic and zero-point Energies -415.429006 Eh
Sum of electronic and thermal Energies -415.421706 Eh
Sum of electronic and thermal Enthalpies -415.420762 Eh
Sum of electronic and thermal Free Energies -415.460814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 1.7249 -0.0003 1.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5534 -34.8168 -51.3647 6.7888 0.0031 0.0011

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