GENERAL INFO

Title: 000177268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 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: -583.838115569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7053 6.3076 -0.0042 6.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1158 -63.3390 -62.7794 -10.7028 0.0109 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -583.838111791 Eh
Zero-point correction 0.129997 Eh
Thermal correction to Energy 0.140705 Eh
Thermal correction to Enthalpy 0.141650 Eh
Thermal correction to Gibbs Free Energy 0.093348 Eh
Sum of electronic and zero-point Energies -583.708115 Eh
Sum of electronic and thermal Energies -583.697406 Eh
Sum of electronic and thermal Enthalpies -583.696462 Eh
Sum of electronic and thermal Free Energies -583.744764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8826 -6.4738 0.0042 6.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5243 -66.2130 -62.7797 9.8695 -0.0094 0.0106

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