GENERAL INFO

Title: 000243575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NO3
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: -437.736011795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9071 -0.6119 1.6853 2.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7820 -52.0872 -45.1545 -7.7680 4.0109 -2.1749

JOB |

Energies

Energy Value Units
SCF Done: -437.735980772 Eh
Zero-point correction 0.137176 Eh
Thermal correction to Energy 0.146636 Eh
Thermal correction to Enthalpy 0.147580 Eh
Thermal correction to Gibbs Free Energy 0.102343 Eh
Sum of electronic and zero-point Energies -437.598805 Eh
Sum of electronic and thermal Energies -437.589344 Eh
Sum of electronic and thermal Enthalpies -437.588400 Eh
Sum of electronic and thermal Free Energies -437.633638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1423 0.1541 -1.4956 2.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8858 -49.3663 -47.3552 4.4445 9.1136 -1.2756

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