GENERAL INFO

Title: 000077719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55624
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: -742.439372644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8611 0.7514 -0.0174 1.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0263 -91.5664 -89.0344 25.0726 -0.1357 0.2484

JOB |

Energies

Energy Value Units
SCF Done: -742.439372176 Eh
Zero-point correction 0.197235 Eh
Thermal correction to Energy 0.211142 Eh
Thermal correction to Enthalpy 0.212086 Eh
Thermal correction to Gibbs Free Energy 0.155761 Eh
Sum of electronic and zero-point Energies -742.242137 Eh
Sum of electronic and thermal Energies -742.228230 Eh
Sum of electronic and thermal Enthalpies -742.227286 Eh
Sum of electronic and thermal Free Energies -742.283611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8805 0.7284 0.0176 1.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6862 -92.8407 -89.0318 -24.3722 -0.0455 -0.0195

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