GENERAL INFO

Title: 000208131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -873.609038784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0274 6.5541 -1.9090 9.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3237 -117.1588 -107.1441 -5.0953 0.5248 -0.6540

JOB |

Energies

Energy Value Units
SCF Done: -873.608983310 Eh
Zero-point correction 0.292734 Eh
Thermal correction to Energy 0.311581 Eh
Thermal correction to Enthalpy 0.312525 Eh
Thermal correction to Gibbs Free Energy 0.245018 Eh
Sum of electronic and zero-point Energies -873.316249 Eh
Sum of electronic and thermal Energies -873.297403 Eh
Sum of electronic and thermal Enthalpies -873.296458 Eh
Sum of electronic and thermal Free Energies -873.363965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0034 6.8352 -0.4094 9.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8438 -116.9905 -107.8404 -4.0434 -0.4086 -2.9223

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