GENERAL INFO

Title: 000014223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 3
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: -492.907513515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6294 -2.8755 -0.6345 3.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8123 -66.7304 -51.9322 -4.5361 -7.9928 0.6277

JOB |

Energies

Energy Value Units
SCF Done: -492.907483763 Eh
Zero-point correction 0.151585 Eh
Thermal correction to Energy 0.162519 Eh
Thermal correction to Enthalpy 0.163463 Eh
Thermal correction to Gibbs Free Energy 0.114139 Eh
Sum of electronic and zero-point Energies -492.755898 Eh
Sum of electronic and thermal Energies -492.744965 Eh
Sum of electronic and thermal Enthalpies -492.744021 Eh
Sum of electronic and thermal Free Energies -492.793345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2100 -2.7565 0.0785 3.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7422 -67.3088 -51.5144 -3.2463 -7.3715 4.0312

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