GENERAL INFO

Title: 000001194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 2
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: -438.674808025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3417 -0.1664 -0.3073 2.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6306 -58.4887 -52.3504 -3.3683 -0.8589 -1.5365

JOB |

Energies

Energy Value Units
SCF Done: -438.674805182 Eh
Zero-point correction 0.145206 Eh
Thermal correction to Energy 0.153633 Eh
Thermal correction to Enthalpy 0.154577 Eh
Thermal correction to Gibbs Free Energy 0.111342 Eh
Sum of electronic and zero-point Energies -438.529599 Eh
Sum of electronic and thermal Energies -438.521172 Eh
Sum of electronic and thermal Enthalpies -438.520228 Eh
Sum of electronic and thermal Free Energies -438.563463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3520 0.2609 0.0689 2.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7773 -58.8137 -51.9318 3.4203 -0.1109 -0.2187

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