GENERAL INFO

Title: 000043256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -581.761735369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8816 0.2919 1.5299 3.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3265 -68.0148 -51.6856 -4.3230 -1.0107 3.3271

JOB |

Energies

Energy Value Units
SCF Done: -581.761748801 Eh
Zero-point correction 0.100045 Eh
Thermal correction to Energy 0.110003 Eh
Thermal correction to Enthalpy 0.110947 Eh
Thermal correction to Gibbs Free Energy 0.063765 Eh
Sum of electronic and zero-point Energies -581.661704 Eh
Sum of electronic and thermal Energies -581.651746 Eh
Sum of electronic and thermal Enthalpies -581.650802 Eh
Sum of electronic and thermal Free Energies -581.697984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8376 0.3927 1.5884 3.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7120 -67.2449 -51.1569 -6.1074 1.8411 -0.3967

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