GENERAL INFO

Title: 000155133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96248
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: -380.723457618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7048 0.1813 0.3630 4.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1357 -45.6023 -47.4914 -6.3091 3.6814 2.5034

JOB |

Energies

Energy Value Units
SCF Done: -380.723469660 Eh
Zero-point correction 0.151316 Eh
Thermal correction to Energy 0.159757 Eh
Thermal correction to Enthalpy 0.160701 Eh
Thermal correction to Gibbs Free Energy 0.117598 Eh
Sum of electronic and zero-point Energies -380.572153 Eh
Sum of electronic and thermal Energies -380.563713 Eh
Sum of electronic and thermal Enthalpies -380.562769 Eh
Sum of electronic and thermal Free Energies -380.605871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7134 -0.0684 -0.2851 4.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6056 -44.1592 -48.2698 5.2382 5.1884 -1.8156

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