GENERAL INFO

Title: 000238723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO6
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: -892.595988023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2507 2.1790 -2.3513 5.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1321 -108.6174 -100.9905 -0.0226 -19.5971 -2.4563

JOB |

Energies

Energy Value Units
SCF Done: -892.595973079 Eh
Zero-point correction 0.205280 Eh
Thermal correction to Energy 0.221689 Eh
Thermal correction to Enthalpy 0.222633 Eh
Thermal correction to Gibbs Free Energy 0.158221 Eh
Sum of electronic and zero-point Energies -892.390694 Eh
Sum of electronic and thermal Energies -892.374284 Eh
Sum of electronic and thermal Enthalpies -892.373340 Eh
Sum of electronic and thermal Free Energies -892.437752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9715 -0.3313 -3.5303 5.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5642 -106.9112 -97.2913 -7.9764 14.2028 -4.5031

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