GENERAL INFO

Title: 000094967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -437.716520371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9609 1.4241 -1.1410 6.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7167 -48.4188 -46.6990 0.5381 4.9239 -0.6468

JOB |

Energies

Energy Value Units
SCF Done: -437.716532640 Eh
Zero-point correction 0.137106 Eh
Thermal correction to Energy 0.146499 Eh
Thermal correction to Enthalpy 0.147443 Eh
Thermal correction to Gibbs Free Energy 0.101784 Eh
Sum of electronic and zero-point Energies -437.579426 Eh
Sum of electronic and thermal Energies -437.570034 Eh
Sum of electronic and thermal Enthalpies -437.569090 Eh
Sum of electronic and thermal Free Energies -437.614749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0651 -1.3242 0.5690 6.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4865 -48.2980 -47.4260 0.1138 -6.2310 -0.8063

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