GENERAL INFO

Title: 000193424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -722.552993205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9314 -2.6212 2.4663 4.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2291 -91.8998 -78.6068 -1.3384 -7.7625 -3.5375

JOB |

Energies

Energy Value Units
SCF Done: -722.552989519 Eh
Zero-point correction 0.210520 Eh
Thermal correction to Energy 0.225247 Eh
Thermal correction to Enthalpy 0.226191 Eh
Thermal correction to Gibbs Free Energy 0.165639 Eh
Sum of electronic and zero-point Energies -722.342470 Eh
Sum of electronic and thermal Energies -722.327743 Eh
Sum of electronic and thermal Enthalpies -722.326798 Eh
Sum of electronic and thermal Free Energies -722.387351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1359 -3.5116 -1.7492 4.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0700 -88.6452 -85.6086 -2.1896 -10.0047 4.8704

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