GENERAL INFO

Title: 000213375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N4O4
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: -871.291156631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6216 -4.5175 0.5098 7.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1604 -113.2205 -98.5150 9.5566 -2.1592 1.1626

JOB |

Energies

Energy Value Units
SCF Done: -871.291206881 Eh
Zero-point correction 0.262979 Eh
Thermal correction to Energy 0.280734 Eh
Thermal correction to Enthalpy 0.281679 Eh
Thermal correction to Gibbs Free Energy 0.215636 Eh
Sum of electronic and zero-point Energies -871.028228 Eh
Sum of electronic and thermal Energies -871.010473 Eh
Sum of electronic and thermal Enthalpies -871.009528 Eh
Sum of electronic and thermal Free Energies -871.075571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8946 4.1856 -0.0075 7.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2659 -111.0039 -98.3242 -11.0299 1.2875 -0.5196

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