GENERAL INFO

Title: 000075020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 3
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: -514.919105891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2466 0.3609 0.2159 4.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9149 -59.6154 -59.9921 1.4406 0.3930 -2.7396

JOB |

Energies

Energy Value Units
SCF Done: -514.919060593 Eh
Zero-point correction 0.171929 Eh
Thermal correction to Energy 0.181536 Eh
Thermal correction to Enthalpy 0.182480 Eh
Thermal correction to Gibbs Free Energy 0.136576 Eh
Sum of electronic and zero-point Energies -514.747132 Eh
Sum of electronic and thermal Energies -514.737525 Eh
Sum of electronic and thermal Enthalpies -514.736581 Eh
Sum of electronic and thermal Free Energies -514.782484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2517 0.0887 0.3561 4.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0439 -59.8437 -59.6641 0.7000 0.8968 -2.7389

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