GENERAL INFO

Title: 000266321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O6
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: -1004.43993456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7950 1.7871 1.0103 2.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9467 -117.2639 -120.6617 6.1583 -3.1926 -9.0213

JOB |

Energies

Energy Value Units
SCF Done: -1004.43997640 Eh
Zero-point correction 0.261520 Eh
Thermal correction to Energy 0.280307 Eh
Thermal correction to Enthalpy 0.281251 Eh
Thermal correction to Gibbs Free Energy 0.213869 Eh
Sum of electronic and zero-point Energies -1004.178457 Eh
Sum of electronic and thermal Energies -1004.159670 Eh
Sum of electronic and thermal Enthalpies -1004.158725 Eh
Sum of electronic and thermal Free Energies -1004.226108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8497 -1.8191 0.9018 2.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8514 -127.5214 -110.1772 -0.3586 6.9697 1.7453

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