GENERAL INFO

Title: 000099755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2
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: -740.648418855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3231 -1.7003 0.9379 11.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5449 -91.0226 -90.1894 2.6989 -3.1568 -2.0446

JOB |

Energies

Energy Value Units
SCF Done: -740.648442799 Eh
Zero-point correction 0.228544 Eh
Thermal correction to Energy 0.243144 Eh
Thermal correction to Enthalpy 0.244089 Eh
Thermal correction to Gibbs Free Energy 0.185618 Eh
Sum of electronic and zero-point Energies -740.419899 Eh
Sum of electronic and thermal Energies -740.405298 Eh
Sum of electronic and thermal Enthalpies -740.404354 Eh
Sum of electronic and thermal Free Energies -740.462824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4568 -0.8413 0.1229 11.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3840 -89.4882 -92.6219 -6.1397 -0.0338 0.6707

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