GENERAL INFO

Title: 000151519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99353
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: -491.750854285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8206 2.3983 -0.2292 3.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7777 -58.1954 -51.0772 -14.4591 1.5864 1.3639

JOB |

Energies

Energy Value Units
SCF Done: -491.750838897 Eh
Zero-point correction 0.128459 Eh
Thermal correction to Energy 0.138801 Eh
Thermal correction to Enthalpy 0.139745 Eh
Thermal correction to Gibbs Free Energy 0.090390 Eh
Sum of electronic and zero-point Energies -491.622380 Eh
Sum of electronic and thermal Energies -491.612038 Eh
Sum of electronic and thermal Enthalpies -491.611093 Eh
Sum of electronic and thermal Free Energies -491.660449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7257 2.4776 0.0456 3.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6336 -59.6802 -50.8832 -14.4500 -0.0152 0.0914

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