GENERAL INFO

Title: 000107792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -323.233225600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9300 -1.1666 -0.0790 2.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9568 -39.3901 -36.5715 2.7099 -0.4388 -0.0687

JOB |

Energies

Energy Value Units
SCF Done: -323.233229735 Eh
Zero-point correction 0.101481 Eh
Thermal correction to Energy 0.109244 Eh
Thermal correction to Enthalpy 0.110188 Eh
Thermal correction to Gibbs Free Energy 0.069069 Eh
Sum of electronic and zero-point Energies -323.131749 Eh
Sum of electronic and thermal Energies -323.123986 Eh
Sum of electronic and thermal Enthalpies -323.123042 Eh
Sum of electronic and thermal Free Energies -323.164161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9118 1.1987 -0.0045 2.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8368 -39.5110 -36.6003 2.5945 -0.0218 -0.0074

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