GENERAL INFO

Title: 000195856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 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: -923.070539502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1537 -10.1631 1.2038 13.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2093 -104.2660 -109.5202 -23.4278 -0.1101 -0.1191

JOB |

Energies

Energy Value Units
SCF Done: -923.070545996 Eh
Zero-point correction 0.213131 Eh
Thermal correction to Energy 0.230178 Eh
Thermal correction to Enthalpy 0.231122 Eh
Thermal correction to Gibbs Free Energy 0.167803 Eh
Sum of electronic and zero-point Energies -922.857415 Eh
Sum of electronic and thermal Energies -922.840368 Eh
Sum of electronic and thermal Enthalpies -922.839424 Eh
Sum of electronic and thermal Free Energies -922.902743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4267 -9.9568 -0.7225 13.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8647 -107.1788 -109.8613 -22.7978 -1.4501 -2.6454

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