GENERAL INFO

Title: 000235105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N3O2
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: -737.149798596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1571 0.3435 0.1042 7.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6903 -96.8923 -90.1641 -14.9697 -4.6327 -7.1357

JOB |

Energies

Energy Value Units
SCF Done: -737.149790858 Eh
Zero-point correction 0.161712 Eh
Thermal correction to Energy 0.174521 Eh
Thermal correction to Enthalpy 0.175465 Eh
Thermal correction to Gibbs Free Energy 0.121409 Eh
Sum of electronic and zero-point Energies -736.988079 Eh
Sum of electronic and thermal Energies -736.975270 Eh
Sum of electronic and thermal Enthalpies -736.974325 Eh
Sum of electronic and thermal Free Energies -737.028382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1632 0.1583 0.1270 7.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2038 -98.6628 -89.1607 -15.9108 -3.2633 -6.5840

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