GENERAL INFO

Title: 000136385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -527.533438461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 -4.7561 -0.2544 4.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8803 -50.6574 -52.0582 0.0220 -1.4033 0.0607

JOB |

Energies

Energy Value Units
SCF Done: -527.533455118 Eh
Zero-point correction 0.103762 Eh
Thermal correction to Energy 0.113316 Eh
Thermal correction to Enthalpy 0.114261 Eh
Thermal correction to Gibbs Free Energy 0.068779 Eh
Sum of electronic and zero-point Energies -527.429693 Eh
Sum of electronic and thermal Energies -527.420139 Eh
Sum of electronic and thermal Enthalpies -527.419195 Eh
Sum of electronic and thermal Free Energies -527.464676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 4.7630 -0.0026 4.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0066 -51.2131 -51.9346 -0.0022 0.8450 -0.0033

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