GENERAL INFO

Title: 000056170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -772.463419541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8202 -1.4651 -1.4616 8.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8190 -100.8763 -104.1345 -23.8827 -17.5427 10.2457

JOB |

Energies

Energy Value Units
SCF Done: -772.463381417 Eh
Zero-point correction 0.184175 Eh
Thermal correction to Energy 0.199712 Eh
Thermal correction to Enthalpy 0.200656 Eh
Thermal correction to Gibbs Free Energy 0.138562 Eh
Sum of electronic and zero-point Energies -772.279207 Eh
Sum of electronic and thermal Energies -772.263669 Eh
Sum of electronic and thermal Enthalpies -772.262725 Eh
Sum of electronic and thermal Free Energies -772.324819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7962 -2.1303 0.3424 8.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0616 -92.1552 -112.1225 28.4459 -4.9135 -3.6859

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