GENERAL INFO

Title: 000184608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 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: -684.488601802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5654 0.9969 -3.6424 3.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7015 -75.2560 -84.6816 8.0020 -2.3248 1.4639

JOB |

Energies

Energy Value Units
SCF Done: -684.488604070 Eh
Zero-point correction 0.203377 Eh
Thermal correction to Energy 0.216910 Eh
Thermal correction to Enthalpy 0.217854 Eh
Thermal correction to Gibbs Free Energy 0.161790 Eh
Sum of electronic and zero-point Energies -684.285227 Eh
Sum of electronic and thermal Energies -684.271694 Eh
Sum of electronic and thermal Enthalpies -684.270750 Eh
Sum of electronic and thermal Free Energies -684.326814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5451 0.9136 -3.6672 3.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5581 -75.2509 -84.7355 7.8620 -1.9557 1.4147

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