GENERAL INFO

Title: 000042640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1000.15587927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4367 3.5274 -0.8882 11.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3460 -122.8104 -112.4907 -1.5351 1.9390 -0.5516

JOB |

Energies

Energy Value Units
SCF Done: -1000.15589231 Eh
Zero-point correction 0.245839 Eh
Thermal correction to Energy 0.263247 Eh
Thermal correction to Enthalpy 0.264191 Eh
Thermal correction to Gibbs Free Energy 0.200507 Eh
Sum of electronic and zero-point Energies -999.910054 Eh
Sum of electronic and thermal Energies -999.892646 Eh
Sum of electronic and thermal Enthalpies -999.891702 Eh
Sum of electronic and thermal Free Energies -999.955385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4065 -3.7083 0.3141 11.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5570 -121.0734 -114.0094 -1.6800 -2.1325 3.9490

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