GENERAL INFO

Title: 000079336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51444
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: -742.428535467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5785 -1.2890 -0.0186 1.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7004 -78.2980 -89.0696 -2.8694 0.6575 -0.0752

JOB |

Energies

Energy Value Units
SCF Done: -742.428531149 Eh
Zero-point correction 0.197909 Eh
Thermal correction to Energy 0.212838 Eh
Thermal correction to Enthalpy 0.213782 Eh
Thermal correction to Gibbs Free Energy 0.155244 Eh
Sum of electronic and zero-point Energies -742.230623 Eh
Sum of electronic and thermal Energies -742.215693 Eh
Sum of electronic and thermal Enthalpies -742.214749 Eh
Sum of electronic and thermal Free Energies -742.273287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5798 -1.2884 0.0080 1.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6984 -78.3176 -89.0944 -2.9012 -0.0151 0.0115

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