GENERAL INFO

Title: 000153250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -302.521517949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8927 -4.0067 0.3422 4.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8563 -30.4214 -31.1397 3.3901 -0.8205 -0.2672

JOB |

Energies

Energy Value Units
SCF Done: -302.521510039 Eh
Zero-point correction 0.106913 Eh
Thermal correction to Energy 0.112974 Eh
Thermal correction to Enthalpy 0.113918 Eh
Thermal correction to Gibbs Free Energy 0.077227 Eh
Sum of electronic and zero-point Energies -302.414597 Eh
Sum of electronic and thermal Energies -302.408536 Eh
Sum of electronic and thermal Enthalpies -302.407592 Eh
Sum of electronic and thermal Free Energies -302.444283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4340 3.8495 -0.0031 4.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6101 -31.2030 -31.2036 3.0245 -0.0046 0.0055

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