GENERAL INFO

Title: 000155609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -508.490717244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6845 2.6551 0.0004 6.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6563 -58.0637 -64.2780 4.2241 -0.0020 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -508.490718760 Eh
Zero-point correction 0.112104 Eh
Thermal correction to Energy 0.119757 Eh
Thermal correction to Enthalpy 0.120701 Eh
Thermal correction to Gibbs Free Energy 0.079479 Eh
Sum of electronic and zero-point Energies -508.378615 Eh
Sum of electronic and thermal Energies -508.370962 Eh
Sum of electronic and thermal Enthalpies -508.370018 Eh
Sum of electronic and thermal Free Energies -508.411240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6627 -2.7011 -0.0004 6.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2552 -58.1289 -64.2781 -4.0695 0.0019 0.0001

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