GENERAL INFO

Title: 000138799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71794
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: -553.096422721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9029 3.9894 -3.3967 5.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4369 -59.7234 -69.2295 -2.9632 -4.5347 2.3041

JOB |

Energies

Energy Value Units
SCF Done: -553.096405610 Eh
Zero-point correction 0.173246 Eh
Thermal correction to Energy 0.186236 Eh
Thermal correction to Enthalpy 0.187180 Eh
Thermal correction to Gibbs Free Energy 0.133443 Eh
Sum of electronic and zero-point Energies -552.923160 Eh
Sum of electronic and thermal Energies -552.910170 Eh
Sum of electronic and thermal Enthalpies -552.909225 Eh
Sum of electronic and thermal Free Energies -552.962963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2560 -3.8224 -3.6870 5.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4838 -59.0036 -69.4253 -2.8156 4.2022 -2.4587

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