GENERAL INFO

Title: 000189133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 2
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: -455.857583309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2493 3.7982 0.5390 3.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7310 -51.5356 -61.7481 1.3742 -5.1400 1.1613

JOB |

Energies

Energy Value Units
SCF Done: -455.857589156 Eh
Zero-point correction 0.152290 Eh
Thermal correction to Energy 0.162939 Eh
Thermal correction to Enthalpy 0.163884 Eh
Thermal correction to Gibbs Free Energy 0.115349 Eh
Sum of electronic and zero-point Energies -455.705299 Eh
Sum of electronic and thermal Energies -455.694650 Eh
Sum of electronic and thermal Enthalpies -455.693705 Eh
Sum of electronic and thermal Free Energies -455.742241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 3.8442 -0.0169 3.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6695 -52.3869 -61.9023 -0.0174 -5.2185 -0.0183

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