GENERAL INFO

Title: 000194576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 3 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: -622.147072203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5270 -1.3314 -4.6120 5.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1535 -61.3495 -68.2106 3.3347 5.5539 -2.3957

JOB |

Energies

Energy Value Units
SCF Done: -622.147076261 Eh
Zero-point correction 0.150963 Eh
Thermal correction to Energy 0.163182 Eh
Thermal correction to Enthalpy 0.164126 Eh
Thermal correction to Gibbs Free Energy 0.110176 Eh
Sum of electronic and zero-point Energies -621.996113 Eh
Sum of electronic and thermal Energies -621.983894 Eh
Sum of electronic and thermal Enthalpies -621.982950 Eh
Sum of electronic and thermal Free Energies -622.036901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1713 2.1713 3.8288 5.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9692 -62.7097 -64.9257 -5.3170 -3.4230 -2.6248

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