GENERAL INFO

Title: 000075600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.311900408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0936 -4.2787 -1.5871 4.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6422 -89.4463 -93.1557 5.6471 -2.2516 0.3531

JOB |

Energies

Energy Value Units
SCF Done: -742.311864556 Eh
Zero-point correction 0.195605 Eh
Thermal correction to Energy 0.210160 Eh
Thermal correction to Enthalpy 0.211104 Eh
Thermal correction to Gibbs Free Energy 0.151803 Eh
Sum of electronic and zero-point Energies -742.116259 Eh
Sum of electronic and thermal Energies -742.101704 Eh
Sum of electronic and thermal Enthalpies -742.100760 Eh
Sum of electronic and thermal Free Energies -742.160062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2871 -4.3753 -1.1060 4.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7340 -89.9392 -93.0671 5.0829 -2.5000 0.3406

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