GENERAL INFO

Title: 000150659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 3 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: -508.883896534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2039 3.4992 -1.8259 5.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2595 -45.7931 -62.7344 -12.5648 5.6004 1.4702

JOB |

Energies

Energy Value Units
SCF Done: -508.883888694 Eh
Zero-point correction 0.123030 Eh
Thermal correction to Energy 0.132508 Eh
Thermal correction to Enthalpy 0.133452 Eh
Thermal correction to Gibbs Free Energy 0.087666 Eh
Sum of electronic and zero-point Energies -508.760859 Eh
Sum of electronic and thermal Energies -508.751381 Eh
Sum of electronic and thermal Enthalpies -508.750437 Eh
Sum of electronic and thermal Free Energies -508.796223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6123 3.5266 1.7668 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1604 -46.9726 -61.9088 12.1684 5.9382 -1.7849

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