GENERAL INFO

Title: 000237121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5O2
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: -813.222036677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0804 3.8380 -1.9993 5.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9606 -92.4705 -102.6301 1.7100 -16.6007 -6.4176

JOB |

Energies

Energy Value Units
SCF Done: -813.222029655 Eh
Zero-point correction 0.256886 Eh
Thermal correction to Energy 0.273220 Eh
Thermal correction to Enthalpy 0.274164 Eh
Thermal correction to Gibbs Free Energy 0.210858 Eh
Sum of electronic and zero-point Energies -812.965144 Eh
Sum of electronic and thermal Energies -812.948810 Eh
Sum of electronic and thermal Enthalpies -812.947866 Eh
Sum of electronic and thermal Free Energies -813.011171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2300 -4.0384 -2.6340 5.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1635 -94.5647 -102.2480 -1.6418 16.9188 4.1761

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