GENERAL INFO

Title: 000085158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -398.462335065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0241 -0.5546 -0.2075 1.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6686 -42.6819 -45.0087 3.8666 5.7029 -3.3387

JOB |

Energies

Energy Value Units
SCF Done: -398.462325985 Eh
Zero-point correction 0.108794 Eh
Thermal correction to Energy 0.116822 Eh
Thermal correction to Enthalpy 0.117766 Eh
Thermal correction to Gibbs Free Energy 0.075449 Eh
Sum of electronic and zero-point Energies -398.353532 Eh
Sum of electronic and thermal Energies -398.345504 Eh
Sum of electronic and thermal Enthalpies -398.344560 Eh
Sum of electronic and thermal Free Energies -398.386876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0908 0.4464 0.1030 1.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6296 -45.2842 -41.0976 7.1249 -2.1023 2.2361

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