GENERAL INFO

Title: 000128923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 7
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: -1077.18101282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5508 3.2857 0.1934 4.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1908 -103.4527 -129.7248 -12.9952 8.9170 -1.2677

JOB |

Energies

Energy Value Units
SCF Done: -1077.18097470 Eh
Zero-point correction 0.222635 Eh
Thermal correction to Energy 0.240566 Eh
Thermal correction to Enthalpy 0.241510 Eh
Thermal correction to Gibbs Free Energy 0.175204 Eh
Sum of electronic and zero-point Energies -1076.958340 Eh
Sum of electronic and thermal Energies -1076.940409 Eh
Sum of electronic and thermal Enthalpies -1076.939465 Eh
Sum of electronic and thermal Free Energies -1077.005771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1510 0.0406 2.7220 4.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1641 -133.6543 -109.7983 -12.8073 15.1167 -3.0794

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