GENERAL INFO

Title: 000150657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99806
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: -817.463758212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1480 -1.7066 -0.9725 3.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3748 -86.4079 -95.8844 -12.3196 4.2247 -0.8117

JOB |

Energies

Energy Value Units
SCF Done: -817.463795874 Eh
Zero-point correction 0.200894 Eh
Thermal correction to Energy 0.215965 Eh
Thermal correction to Enthalpy 0.216909 Eh
Thermal correction to Gibbs Free Energy 0.158799 Eh
Sum of electronic and zero-point Energies -817.262902 Eh
Sum of electronic and thermal Energies -817.247831 Eh
Sum of electronic and thermal Enthalpies -817.246887 Eh
Sum of electronic and thermal Free Energies -817.304997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3045 1.4268 0.9015 3.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2622 -84.3439 -95.9015 12.6711 -3.8798 -0.2075

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