GENERAL INFO

Title: 000072513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.914999952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1544 1.6819 0.3688 15.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7121 -111.7903 -107.8784 -9.9911 15.0914 0.6746

JOB |

Energies

Energy Value Units
SCF Done: -980.914978577 Eh
Zero-point correction 0.203695 Eh
Thermal correction to Energy 0.221282 Eh
Thermal correction to Enthalpy 0.222226 Eh
Thermal correction to Gibbs Free Energy 0.156289 Eh
Sum of electronic and zero-point Energies -980.711284 Eh
Sum of electronic and thermal Energies -980.693697 Eh
Sum of electronic and thermal Enthalpies -980.692752 Eh
Sum of electronic and thermal Free Energies -980.758690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9714 -2.4051 -1.6392 15.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2205 -104.4206 -110.7488 13.7470 2.8201 -1.4499

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