GENERAL INFO

Title: 000177803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104944
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: -515.023553508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2619 -0.1508 0.2208 0.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7172 -59.6390 -59.8924 12.2320 4.0123 -1.9974

JOB |

Energies

Energy Value Units
SCF Done: -515.023522095 Eh
Zero-point correction 0.172485 Eh
Thermal correction to Energy 0.182397 Eh
Thermal correction to Enthalpy 0.183341 Eh
Thermal correction to Gibbs Free Energy 0.137342 Eh
Sum of electronic and zero-point Energies -514.851037 Eh
Sum of electronic and thermal Energies -514.841125 Eh
Sum of electronic and thermal Enthalpies -514.840181 Eh
Sum of electronic and thermal Free Energies -514.886180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 -0.1710 0.2061 0.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1046 -59.8214 -60.3224 11.8614 4.7898 -2.2142

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