GENERAL INFO

Title: 000009499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 3
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: -893.080202145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4222 -4.2290 -0.2861 7.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9402 -120.5208 -108.7670 -17.9779 -1.9761 1.8777

JOB |

Energies

Energy Value Units
SCF Done: -893.080237006 Eh
Zero-point correction 0.266604 Eh
Thermal correction to Energy 0.283651 Eh
Thermal correction to Enthalpy 0.284595 Eh
Thermal correction to Gibbs Free Energy 0.219464 Eh
Sum of electronic and zero-point Energies -892.813633 Eh
Sum of electronic and thermal Energies -892.796586 Eh
Sum of electronic and thermal Enthalpies -892.795642 Eh
Sum of electronic and thermal Free Energies -892.860773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5817 -3.9859 0.0655 7.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9993 -121.4566 -109.4483 -17.9978 0.5722 3.8837

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