GENERAL INFO

Title: 000187560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 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: -926.948895686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2109 3.2276 -2.1945 4.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2423 -125.3614 -110.1599 -20.8734 -4.2636 7.7894

JOB |

Energies

Energy Value Units
SCF Done: -926.948931855 Eh
Zero-point correction 0.209990 Eh
Thermal correction to Energy 0.227225 Eh
Thermal correction to Enthalpy 0.228169 Eh
Thermal correction to Gibbs Free Energy 0.162395 Eh
Sum of electronic and zero-point Energies -926.738942 Eh
Sum of electronic and thermal Energies -926.721707 Eh
Sum of electronic and thermal Enthalpies -926.720762 Eh
Sum of electronic and thermal Free Energies -926.786537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0247 -3.6414 -1.5449 4.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4760 -127.1855 -108.1070 -21.7248 6.1716 -2.9826

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