GENERAL INFO

Title: 000199181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 4
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: -811.149502869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8715 1.4122 -0.0558 7.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2884 -106.8671 -80.1925 2.6107 -0.3014 4.8451

JOB |

Energies

Energy Value Units
SCF Done: -811.149529342 Eh
Zero-point correction 0.154522 Eh
Thermal correction to Energy 0.168363 Eh
Thermal correction to Enthalpy 0.169307 Eh
Thermal correction to Gibbs Free Energy 0.112579 Eh
Sum of electronic and zero-point Energies -810.995007 Eh
Sum of electronic and thermal Energies -810.981166 Eh
Sum of electronic and thermal Enthalpies -810.980222 Eh
Sum of electronic and thermal Free Energies -811.036950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8449 -1.2677 0.8697 7.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6699 -103.2709 -83.9095 1.9205 -1.6630 10.4060

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