GENERAL INFO

Title: 000152191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 4
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: -566.976288076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3642 4.6607 0.3565 4.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6364 -49.9776 -63.2055 2.8730 5.6594 -1.4611

JOB |

Energies

Energy Value Units
SCF Done: -566.976287892 Eh
Zero-point correction 0.134923 Eh
Thermal correction to Energy 0.146096 Eh
Thermal correction to Enthalpy 0.147040 Eh
Thermal correction to Gibbs Free Energy 0.097757 Eh
Sum of electronic and zero-point Energies -566.841365 Eh
Sum of electronic and thermal Energies -566.830192 Eh
Sum of electronic and thermal Enthalpies -566.829248 Eh
Sum of electronic and thermal Free Energies -566.878531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4947 4.4395 -1.3291 4.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0503 -50.8629 -63.8754 -1.6521 5.8792 -0.9438

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