GENERAL INFO

Title: 000067163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41449
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: -437.709021543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3488 -2.1259 0.1710 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2090 -48.2189 -47.7156 -8.3693 -14.9455 -0.3069

JOB |

Energies

Energy Value Units
SCF Done: -437.709005456 Eh
Zero-point correction 0.136897 Eh
Thermal correction to Energy 0.146621 Eh
Thermal correction to Enthalpy 0.147565 Eh
Thermal correction to Gibbs Free Energy 0.100008 Eh
Sum of electronic and zero-point Energies -437.572109 Eh
Sum of electronic and thermal Energies -437.562385 Eh
Sum of electronic and thermal Enthalpies -437.561441 Eh
Sum of electronic and thermal Free Energies -437.608997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5904 1.0725 1.4856 3.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0692 -42.1362 -46.8812 -10.7569 6.8333 -0.9169

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