GENERAL INFO

Title: 000154641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -377.341489154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0661 1.3203 -0.2413 1.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2032 -37.2892 -39.1779 -2.2971 1.0452 -0.6370

JOB |

Energies

Energy Value Units
SCF Done: -377.341508743 Eh
Zero-point correction 0.096518 Eh
Thermal correction to Energy 0.104158 Eh
Thermal correction to Enthalpy 0.105102 Eh
Thermal correction to Gibbs Free Energy 0.064295 Eh
Sum of electronic and zero-point Energies -377.244991 Eh
Sum of electronic and thermal Energies -377.237351 Eh
Sum of electronic and thermal Enthalpies -377.236406 Eh
Sum of electronic and thermal Free Energies -377.277214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2469 1.2972 0.2491 1.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2422 -38.4588 -39.1421 4.6704 0.9114 0.5455

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