GENERAL INFO

Title: 000111306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -380.776250199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 -4.0226 0.2915 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2098 -47.0390 -50.6331 -7.5278 4.5362 -2.0033

JOB |

Energies

Energy Value Units
SCF Done: -380.776254917 Eh
Zero-point correction 0.153368 Eh
Thermal correction to Energy 0.161431 Eh
Thermal correction to Enthalpy 0.162375 Eh
Thermal correction to Gibbs Free Energy 0.120058 Eh
Sum of electronic and zero-point Energies -380.622887 Eh
Sum of electronic and thermal Energies -380.614824 Eh
Sum of electronic and thermal Enthalpies -380.613880 Eh
Sum of electronic and thermal Free Energies -380.656197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3533 4.0174 0.0646 4.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5891 -48.3542 -51.2987 -7.2698 -3.7951 1.1926

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