GENERAL INFO

Title: 000100973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -553.077216262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8192 1.4327 -4.7160 5.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2674 -58.3915 -69.6478 -4.6839 -5.9930 0.5895

JOB |

Energies

Energy Value Units
SCF Done: -553.077204088 Eh
Zero-point correction 0.174990 Eh
Thermal correction to Energy 0.187582 Eh
Thermal correction to Enthalpy 0.188527 Eh
Thermal correction to Gibbs Free Energy 0.133596 Eh
Sum of electronic and zero-point Energies -552.902214 Eh
Sum of electronic and thermal Energies -552.889622 Eh
Sum of electronic and thermal Enthalpies -552.888677 Eh
Sum of electronic and thermal Free Energies -552.943608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5202 2.7419 -4.2157 5.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9977 -59.3626 -67.9914 -3.1551 -6.7465 2.7055

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