GENERAL INFO

Title: 000101511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -581.013837915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9276 -6.3751 0.6075 7.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8243 -56.0301 -71.7728 8.7461 -6.4959 -2.7642

JOB |

Energies

Energy Value Units
SCF Done: -581.013865315 Eh
Zero-point correction 0.139173 Eh
Thermal correction to Energy 0.149272 Eh
Thermal correction to Enthalpy 0.150216 Eh
Thermal correction to Gibbs Free Energy 0.103194 Eh
Sum of electronic and zero-point Energies -580.874693 Eh
Sum of electronic and thermal Energies -580.864594 Eh
Sum of electronic and thermal Enthalpies -580.863649 Eh
Sum of electronic and thermal Free Energies -580.910671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6308 -6.4695 0.8965 7.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9793 -59.5021 -71.5577 -12.6396 -4.1856 0.5001

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