GENERAL INFO

Title: 000235659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO5
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: -817.446834253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3306 5.2246 2.6147 5.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4082 -101.5222 -101.7342 -2.4131 -1.6089 -3.5513

JOB |

Energies

Energy Value Units
SCF Done: -817.446832282 Eh
Zero-point correction 0.200532 Eh
Thermal correction to Energy 0.216051 Eh
Thermal correction to Enthalpy 0.216995 Eh
Thermal correction to Gibbs Free Energy 0.156169 Eh
Sum of electronic and zero-point Energies -817.246300 Eh
Sum of electronic and thermal Energies -817.230781 Eh
Sum of electronic and thermal Enthalpies -817.229837 Eh
Sum of electronic and thermal Free Energies -817.290664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1631 3.1842 2.6021 5.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4242 -83.2073 -99.3892 -10.3416 -0.3201 -1.4606

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