GENERAL INFO

Title: 000270384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173054
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: -777.738454505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0167 4.7355 0.1531 5.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8666 -101.0418 -86.2432 -6.7020 -8.4343 -0.4650

JOB |

Energies

Energy Value Units
SCF Done: -777.738495287 Eh
Zero-point correction 0.226840 Eh
Thermal correction to Energy 0.241330 Eh
Thermal correction to Enthalpy 0.242274 Eh
Thermal correction to Gibbs Free Energy 0.185892 Eh
Sum of electronic and zero-point Energies -777.511656 Eh
Sum of electronic and thermal Energies -777.497165 Eh
Sum of electronic and thermal Enthalpies -777.496221 Eh
Sum of electronic and thermal Free Energies -777.552603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6698 -4.8710 0.0637 5.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7173 -102.6265 -86.4632 9.4065 8.6178 -0.3920

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