GENERAL INFO

Title: 000235351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4
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: -743.563134773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5217 2.9231 1.3402 3.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0785 -77.4828 -94.4921 -4.0340 6.3186 2.6840

JOB |

Energies

Energy Value Units
SCF Done: -743.563093286 Eh
Zero-point correction 0.218896 Eh
Thermal correction to Energy 0.234777 Eh
Thermal correction to Enthalpy 0.235721 Eh
Thermal correction to Gibbs Free Energy 0.174989 Eh
Sum of electronic and zero-point Energies -743.344197 Eh
Sum of electronic and thermal Energies -743.328316 Eh
Sum of electronic and thermal Enthalpies -743.327372 Eh
Sum of electronic and thermal Free Energies -743.388104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2418 2.4081 -1.3532 3.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2445 -74.2247 -94.0163 6.0405 7.3102 -1.1541

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