GENERAL INFO

Title: 000101396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82722
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: -742.365297323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2315 0.2637 -0.0028 1.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9847 -91.1741 -89.2414 4.6006 0.1030 0.2211

JOB |

Energies

Energy Value Units
SCF Done: -742.365292370 Eh
Zero-point correction 0.196534 Eh
Thermal correction to Energy 0.211499 Eh
Thermal correction to Enthalpy 0.212443 Eh
Thermal correction to Gibbs Free Energy 0.151345 Eh
Sum of electronic and zero-point Energies -742.168759 Eh
Sum of electronic and thermal Energies -742.153794 Eh
Sum of electronic and thermal Enthalpies -742.152849 Eh
Sum of electronic and thermal Free Energies -742.213948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2317 -0.2600 0.0383 1.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4342 -91.1622 -89.2254 4.5736 0.0288 0.0177

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