GENERAL INFO

Title: 000095257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61117
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: -566.998149600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0084 0.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3319 -60.3648 -58.7532 25.2698 0.0016 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -566.998155402 Eh
Zero-point correction 0.136407 Eh
Thermal correction to Energy 0.147635 Eh
Thermal correction to Enthalpy 0.148579 Eh
Thermal correction to Gibbs Free Energy 0.097402 Eh
Sum of electronic and zero-point Energies -566.861749 Eh
Sum of electronic and thermal Energies -566.850520 Eh
Sum of electronic and thermal Enthalpies -566.849576 Eh
Sum of electronic and thermal Free Energies -566.900753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0084 0.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2773 -61.4197 -58.7533 24.8259 0.0016 0.0007

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