GENERAL INFO

Title: 000253611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O7
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: -1114.99692596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3429 -3.8293 0.0761 5.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0638 -127.1524 -129.5786 -18.7114 3.6433 -1.3808

JOB |

Energies

Energy Value Units
SCF Done: -1114.99693391 Eh
Zero-point correction 0.220697 Eh
Thermal correction to Energy 0.241212 Eh
Thermal correction to Enthalpy 0.242157 Eh
Thermal correction to Gibbs Free Energy 0.168176 Eh
Sum of electronic and zero-point Energies -1114.776237 Eh
Sum of electronic and thermal Energies -1114.755722 Eh
Sum of electronic and thermal Enthalpies -1114.754777 Eh
Sum of electronic and thermal Free Energies -1114.828758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3409 3.8322 0.0227 5.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0098 -126.8673 -129.2608 -18.6770 -4.0742 2.0065

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