GENERAL INFO

Title: 000268792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164130
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: -742.404669395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -3.0808 -2.3122 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7736 -72.8101 -95.4769 0.0119 0.0054 -10.1564

JOB |

Energies

Energy Value Units
SCF Done: -742.404679893 Eh
Zero-point correction 0.193229 Eh
Thermal correction to Energy 0.208341 Eh
Thermal correction to Enthalpy 0.209285 Eh
Thermal correction to Gibbs Free Energy 0.148182 Eh
Sum of electronic and zero-point Energies -742.211451 Eh
Sum of electronic and thermal Energies -742.196339 Eh
Sum of electronic and thermal Enthalpies -742.195394 Eh
Sum of electronic and thermal Free Energies -742.256498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 3.0028 -2.4125 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7732 -72.0184 -95.5021 0.0084 0.0023 8.9427

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