GENERAL INFO

Title: 000270063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O3
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: -891.990852104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6654 2.2572 -2.2125 3.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3959 -110.0201 -113.7208 -7.9579 3.1031 8.1871

JOB |

Energies

Energy Value Units
SCF Done: -891.990854602 Eh
Zero-point correction 0.243118 Eh
Thermal correction to Energy 0.260437 Eh
Thermal correction to Enthalpy 0.261381 Eh
Thermal correction to Gibbs Free Energy 0.195731 Eh
Sum of electronic and zero-point Energies -891.747737 Eh
Sum of electronic and thermal Energies -891.730418 Eh
Sum of electronic and thermal Enthalpies -891.729473 Eh
Sum of electronic and thermal Free Energies -891.795124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5991 -2.8407 -1.4618 3.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8793 -114.4781 -108.8081 -9.7324 -1.2079 -7.6330

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