GENERAL INFO

Title: 000252095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O3
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: -777.812943619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9652 3.0403 1.2776 6.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5529 -85.2632 -92.5071 0.8214 5.7007 -6.9550

JOB |

Energies

Energy Value Units
SCF Done: -777.812928279 Eh
Zero-point correction 0.225688 Eh
Thermal correction to Energy 0.241775 Eh
Thermal correction to Enthalpy 0.242719 Eh
Thermal correction to Gibbs Free Energy 0.179277 Eh
Sum of electronic and zero-point Energies -777.587240 Eh
Sum of electronic and thermal Energies -777.571153 Eh
Sum of electronic and thermal Enthalpies -777.570209 Eh
Sum of electronic and thermal Free Energies -777.633651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2614 -2.3847 1.2556 6.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2248 -85.3170 -93.0353 3.3133 -5.0367 7.4115

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