GENERAL INFO

Title: 000138103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 O 8
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: -921.297115375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -3.4976 -2.3824 4.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0200 -93.5469 -84.7044 -0.0034 -0.0117 0.1405

JOB |

Energies

Energy Value Units
SCF Done: -921.297124514 Eh
Zero-point correction 0.140505 Eh
Thermal correction to Energy 0.156264 Eh
Thermal correction to Enthalpy 0.157208 Eh
Thermal correction to Gibbs Free Energy 0.094240 Eh
Sum of electronic and zero-point Energies -921.156619 Eh
Sum of electronic and thermal Energies -921.140860 Eh
Sum of electronic and thermal Enthalpies -921.139916 Eh
Sum of electronic and thermal Free Energies -921.202884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -3.5995 2.2252 4.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0201 -93.5828 -84.9515 -0.0011 0.0004 -0.3349

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