GENERAL INFO

Title: 000274116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170113
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: -743.524624293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8280 5.0224 -2.9195 6.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6699 -85.9089 -90.9233 -14.2585 9.5475 5.7060

JOB |

Energies

Energy Value Units
SCF Done: -743.524613880 Eh
Zero-point correction 0.220713 Eh
Thermal correction to Energy 0.235629 Eh
Thermal correction to Enthalpy 0.236574 Eh
Thermal correction to Gibbs Free Energy 0.176818 Eh
Sum of electronic and zero-point Energies -743.303901 Eh
Sum of electronic and thermal Energies -743.288985 Eh
Sum of electronic and thermal Enthalpies -743.288040 Eh
Sum of electronic and thermal Free Energies -743.347796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9679 -6.3631 0.5657 6.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1577 -103.1078 -85.3079 17.6330 -0.4143 1.4919

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