GENERAL INFO

Title: 000177055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105208
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: -415.794174030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6667 0.0048 0.2526 8.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1690 -50.7573 -61.1434 0.0330 -1.0468 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -415.794173645 Eh
Zero-point correction 0.096818 Eh
Thermal correction to Energy 0.103561 Eh
Thermal correction to Enthalpy 0.104506 Eh
Thermal correction to Gibbs Free Energy 0.065324 Eh
Sum of electronic and zero-point Energies -415.697356 Eh
Sum of electronic and thermal Energies -415.690612 Eh
Sum of electronic and thermal Enthalpies -415.689668 Eh
Sum of electronic and thermal Free Energies -415.728850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3673 0.0050 -0.2259 8.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0854 -50.7574 -61.1629 0.0082 1.2257 0.0336

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