GENERAL INFO

Title: 000190206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 3 O 5
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: -887.083684162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5119 0.0674 0.9363 7.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8924 -127.0145 -99.3850 3.5390 5.0045 0.2379

JOB |

Energies

Energy Value Units
SCF Done: -887.083674041 Eh
Zero-point correction 0.169663 Eh
Thermal correction to Energy 0.184850 Eh
Thermal correction to Enthalpy 0.185794 Eh
Thermal correction to Gibbs Free Energy 0.126350 Eh
Sum of electronic and zero-point Energies -886.914011 Eh
Sum of electronic and thermal Energies -886.898824 Eh
Sum of electronic and thermal Enthalpies -886.897880 Eh
Sum of electronic and thermal Free Energies -886.957324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9214 -0.8073 0.9339 8.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1193 -127.1595 -99.4633 4.9671 -4.9603 -1.2731

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