GENERAL INFO

Title: 000101594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -383.123657598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2780 2.1798 0.8061 2.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8442 -48.7222 -47.1374 -3.9407 6.3438 1.8818

JOB |

Energies

Energy Value Units
SCF Done: -383.123650609 Eh
Zero-point correction 0.194548 Eh
Thermal correction to Energy 0.205537 Eh
Thermal correction to Enthalpy 0.206481 Eh
Thermal correction to Gibbs Free Energy 0.157720 Eh
Sum of electronic and zero-point Energies -382.929103 Eh
Sum of electronic and thermal Energies -382.918114 Eh
Sum of electronic and thermal Enthalpies -382.917170 Eh
Sum of electronic and thermal Free Energies -382.965931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2804 -2.2553 0.5553 2.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6735 -48.4138 -47.7326 -3.1969 -6.9244 -2.0168

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