GENERAL INFO

Title: 000149340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -662.370156497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9752 3.1700 -0.3163 3.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0036 -70.9835 -74.9983 -15.3390 2.3854 2.8399

JOB |

Energies

Energy Value Units
SCF Done: -662.370110950 Eh
Zero-point correction 0.186144 Eh
Thermal correction to Energy 0.199370 Eh
Thermal correction to Enthalpy 0.200314 Eh
Thermal correction to Gibbs Free Energy 0.145804 Eh
Sum of electronic and zero-point Energies -662.183967 Eh
Sum of electronic and thermal Energies -662.170741 Eh
Sum of electronic and thermal Enthalpies -662.169797 Eh
Sum of electronic and thermal Free Energies -662.224307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6705 -3.2238 0.9311 3.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8475 -67.9226 -75.4690 11.2366 -4.6100 0.9150

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