GENERAL INFO

Title: 000287255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4O5
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: -1018.93114365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5298 1.4634 7.0290 7.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8339 -110.9651 -112.3650 -35.7655 -18.9334 2.8220

JOB |

Energies

Energy Value Units
SCF Done: -1018.93110272 Eh
Zero-point correction 0.210552 Eh
Thermal correction to Energy 0.228661 Eh
Thermal correction to Enthalpy 0.229605 Eh
Thermal correction to Gibbs Free Energy 0.162382 Eh
Sum of electronic and zero-point Energies -1018.720551 Eh
Sum of electronic and thermal Energies -1018.702442 Eh
Sum of electronic and thermal Enthalpies -1018.701498 Eh
Sum of electronic and thermal Free Energies -1018.768721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4170 -2.4541 6.7554 7.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7181 -108.8027 -114.8805 -37.9113 13.0634 -1.3675

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