GENERAL INFO

Title: 000064116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 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: -872.393610247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7622 0.2456 0.0017 5.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5244 -109.7031 -104.9092 2.7686 0.0111 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -872.393612364 Eh
Zero-point correction 0.270667 Eh
Thermal correction to Energy 0.289030 Eh
Thermal correction to Enthalpy 0.289974 Eh
Thermal correction to Gibbs Free Energy 0.222023 Eh
Sum of electronic and zero-point Energies -872.122945 Eh
Sum of electronic and thermal Energies -872.104582 Eh
Sum of electronic and thermal Enthalpies -872.103638 Eh
Sum of electronic and thermal Free Energies -872.171590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7634 -0.2162 0.0033 5.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5416 -109.7365 -104.9092 2.6401 -0.0165 0.0083

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