GENERAL INFO

Title: 000136885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 2 O 3
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: -451.201992747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4242 3.7663 -0.2386 5.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7000 -50.2184 -42.6568 -6.0332 -0.9377 -0.8548

JOB |

Energies

Energy Value Units
SCF Done: -451.202005499 Eh
Zero-point correction 0.079429 Eh
Thermal correction to Energy 0.086491 Eh
Thermal correction to Enthalpy 0.087435 Eh
Thermal correction to Gibbs Free Energy 0.047119 Eh
Sum of electronic and zero-point Energies -451.122576 Eh
Sum of electronic and thermal Energies -451.115515 Eh
Sum of electronic and thermal Enthalpies -451.114571 Eh
Sum of electronic and thermal Free Energies -451.154886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5003 3.6826 0.0089 5.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6999 -50.7070 -42.5415 5.8942 -0.0011 0.0118

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