GENERAL INFO

Title: 000077737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 5
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: -817.411340986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3414 1.2734 1.8735 6.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2418 -97.8174 -96.3921 -4.1276 -7.0535 13.2264

JOB |

Energies

Energy Value Units
SCF Done: -817.411329210 Eh
Zero-point correction 0.197674 Eh
Thermal correction to Energy 0.214300 Eh
Thermal correction to Enthalpy 0.215245 Eh
Thermal correction to Gibbs Free Energy 0.152299 Eh
Sum of electronic and zero-point Energies -817.213655 Eh
Sum of electronic and thermal Energies -817.197029 Eh
Sum of electronic and thermal Enthalpies -817.196085 Eh
Sum of electronic and thermal Free Energies -817.259030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2629 -1.0858 2.2230 6.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0330 -101.9133 -93.2891 -3.6071 8.1112 -11.9950

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