GENERAL INFO

Title: 000109022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 6 O 2
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: -907.661286422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0729 0.3640 0.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8415 -96.5066 -124.3972 0.1753 -10.2288 6.3561

JOB |

Energies

Energy Value Units
SCF Done: -907.661271205 Eh
Zero-point correction 0.297176 Eh
Thermal correction to Energy 0.316886 Eh
Thermal correction to Enthalpy 0.317830 Eh
Thermal correction to Gibbs Free Energy 0.248489 Eh
Sum of electronic and zero-point Energies -907.364096 Eh
Sum of electronic and thermal Energies -907.344385 Eh
Sum of electronic and thermal Enthalpies -907.343441 Eh
Sum of electronic and thermal Free Energies -907.412783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -0.0161 -0.3699 0.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2979 -95.4914 -125.9469 1.4324 -9.8115 -0.8990

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