GENERAL INFO

Title: 000292776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.266814870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2900 -4.1297 0.8282 10.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5456 -77.3466 -89.2000 -8.3402 0.3450 -1.4139

JOB |

Energies

Energy Value Units
SCF Done: -742.266817796 Eh
Zero-point correction 0.195771 Eh
Thermal correction to Energy 0.210511 Eh
Thermal correction to Enthalpy 0.211455 Eh
Thermal correction to Gibbs Free Energy 0.152864 Eh
Sum of electronic and zero-point Energies -742.071047 Eh
Sum of electronic and thermal Energies -742.056307 Eh
Sum of electronic and thermal Enthalpies -742.055362 Eh
Sum of electronic and thermal Free Energies -742.113954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6475 3.3113 -0.0028 10.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2955 -75.3665 -89.4290 5.0615 -0.0346 -0.0361

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