GENERAL INFO

Title: 000078719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -491.837340563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7229 -1.7573 -0.1260 2.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3119 -47.0268 -54.4093 -0.7238 9.2310 -1.5771

JOB |

Energies

Energy Value Units
SCF Done: -491.837335966 Eh
Zero-point correction 0.131880 Eh
Thermal correction to Energy 0.141523 Eh
Thermal correction to Enthalpy 0.142467 Eh
Thermal correction to Gibbs Free Energy 0.096943 Eh
Sum of electronic and zero-point Energies -491.705456 Eh
Sum of electronic and thermal Energies -491.695813 Eh
Sum of electronic and thermal Enthalpies -491.694869 Eh
Sum of electronic and thermal Free Energies -491.740393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5261 -2.2198 0.9320 2.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7681 -42.6004 -53.4000 -2.0500 7.4174 2.7276

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