GENERAL INFO

Title: 000065020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -304.579156986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2358 1.1313 -0.0015 1.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8659 -39.9729 -34.2162 -2.4451 -0.0131 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -304.579157302 Eh
Zero-point correction 0.138912 Eh
Thermal correction to Energy 0.147397 Eh
Thermal correction to Enthalpy 0.148342 Eh
Thermal correction to Gibbs Free Energy 0.105981 Eh
Sum of electronic and zero-point Energies -304.440246 Eh
Sum of electronic and thermal Energies -304.431760 Eh
Sum of electronic and thermal Enthalpies -304.430816 Eh
Sum of electronic and thermal Free Energies -304.473176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2215 -1.1468 0.0020 1.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8774 -40.0977 -34.2162 2.4733 0.0125 0.0080

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