GENERAL INFO

Title: 000149523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83070
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: -492.842050047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4424 1.9041 1.4620 2.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2088 -65.0297 -55.3527 -0.2533 1.1239 -4.9873

JOB |

Energies

Energy Value Units
SCF Done: -492.842017815 Eh
Zero-point correction 0.149328 Eh
Thermal correction to Energy 0.160652 Eh
Thermal correction to Enthalpy 0.161596 Eh
Thermal correction to Gibbs Free Energy 0.110847 Eh
Sum of electronic and zero-point Energies -492.692690 Eh
Sum of electronic and thermal Energies -492.681366 Eh
Sum of electronic and thermal Enthalpies -492.680422 Eh
Sum of electronic and thermal Free Energies -492.731171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6173 -2.1586 0.7538 2.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2204 -67.0250 -53.2572 2.5625 -0.1658 -0.0160

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