GENERAL INFO

Title: 000113510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87565
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: -722.472658320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8757 1.6190 -0.9951 2.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4402 -88.0225 -87.8807 26.6324 -4.8823 4.0856

JOB |

Energies

Energy Value Units
SCF Done: -722.472602015 Eh
Zero-point correction 0.207788 Eh
Thermal correction to Energy 0.223109 Eh
Thermal correction to Enthalpy 0.224053 Eh
Thermal correction to Gibbs Free Energy 0.162614 Eh
Sum of electronic and zero-point Energies -722.264814 Eh
Sum of electronic and thermal Energies -722.249493 Eh
Sum of electronic and thermal Enthalpies -722.248549 Eh
Sum of electronic and thermal Free Energies -722.309988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0335 1.4598 0.9299 2.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9900 -85.4385 -86.9316 -25.6696 -5.1550 -1.0995

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