GENERAL INFO

Title: 000061157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45045
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: -304.629044126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3521 1.2123 -2.1574 4.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4096 -38.6630 -35.1142 -1.5248 2.7172 -0.3370

JOB |

Energies

Energy Value Units
SCF Done: -304.629029797 Eh
Zero-point correction 0.139207 Eh
Thermal correction to Energy 0.147494 Eh
Thermal correction to Enthalpy 0.148439 Eh
Thermal correction to Gibbs Free Energy 0.107294 Eh
Sum of electronic and zero-point Energies -304.489823 Eh
Sum of electronic and thermal Energies -304.481535 Eh
Sum of electronic and thermal Enthalpies -304.480591 Eh
Sum of electronic and thermal Free Energies -304.521736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3921 1.1663 -2.1199 4.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7434 -38.8347 -35.1567 -1.5787 2.9802 -0.0278

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