GENERAL INFO

Title: 000088086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -583.930526248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 -2.1624 0.0003 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6017 -55.4345 -68.4790 1.8488 -0.0022 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -583.930511085 Eh
Zero-point correction 0.125453 Eh
Thermal correction to Energy 0.135778 Eh
Thermal correction to Enthalpy 0.136722 Eh
Thermal correction to Gibbs Free Energy 0.089127 Eh
Sum of electronic and zero-point Energies -583.805058 Eh
Sum of electronic and thermal Energies -583.794733 Eh
Sum of electronic and thermal Enthalpies -583.793789 Eh
Sum of electronic and thermal Free Energies -583.841384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7749 2.1282 0.0003 2.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4136 -55.5326 -68.4786 -1.1108 0.0020 0.0033

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