GENERAL INFO

Title: 000160015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 5 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: -695.174666211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3988 4.6402 0.1523 5.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6931 -92.9984 -86.3508 -9.2704 -0.6506 0.0927

JOB |

Energies

Energy Value Units
SCF Done: -695.174665449 Eh
Zero-point correction 0.156967 Eh
Thermal correction to Energy 0.168538 Eh
Thermal correction to Enthalpy 0.169482 Eh
Thermal correction to Gibbs Free Energy 0.119536 Eh
Sum of electronic and zero-point Energies -695.017698 Eh
Sum of electronic and thermal Energies -695.006128 Eh
Sum of electronic and thermal Enthalpies -695.005183 Eh
Sum of electronic and thermal Free Energies -695.055129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4033 -4.6403 0.0092 5.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2191 -92.9311 -86.3660 -8.7433 0.0321 0.0080

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