GENERAL INFO

Title: 000196383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 6
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: -1005.66418857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5585 -4.5206 -0.5157 4.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8373 -120.5943 -101.0343 6.8124 7.4994 5.6261

JOB |

Energies

Energy Value Units
SCF Done: -1005.66423620 Eh
Zero-point correction 0.281385 Eh
Thermal correction to Energy 0.301347 Eh
Thermal correction to Enthalpy 0.302291 Eh
Thermal correction to Gibbs Free Energy 0.233452 Eh
Sum of electronic and zero-point Energies -1005.382852 Eh
Sum of electronic and thermal Energies -1005.362890 Eh
Sum of electronic and thermal Enthalpies -1005.361945 Eh
Sum of electronic and thermal Free Energies -1005.430785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2978 -4.6306 0.0877 4.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3951 -119.2802 -102.4750 7.8255 6.7161 7.4362

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