GENERAL INFO

Title: 000025794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 4 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: -638.070938269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 2.4033 -0.0458 2.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4776 -63.6112 -62.0348 0.2526 11.3912 -0.0265

JOB |

Energies

Energy Value Units
SCF Done: -638.070941817 Eh
Zero-point correction 0.137886 Eh
Thermal correction to Energy 0.149749 Eh
Thermal correction to Enthalpy 0.150694 Eh
Thermal correction to Gibbs Free Energy 0.098655 Eh
Sum of electronic and zero-point Energies -637.933055 Eh
Sum of electronic and thermal Energies -637.921192 Eh
Sum of electronic and thermal Enthalpies -637.920248 Eh
Sum of electronic and thermal Free Energies -637.972287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0022 2.4038 2.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3118 -62.2022 -61.4020 -11.5764 0.0014 0.0005

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