GENERAL INFO

Title: 000126113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1080.46167219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0886 3.0965 -0.6616 3.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4128 -131.6735 -121.3688 4.6592 -0.1403 4.6959

JOB |

Energies

Energy Value Units
SCF Done: -1080.46162222 Eh
Zero-point correction 0.271463 Eh
Thermal correction to Energy 0.291628 Eh
Thermal correction to Enthalpy 0.292573 Eh
Thermal correction to Gibbs Free Energy 0.221638 Eh
Sum of electronic and zero-point Energies -1080.190159 Eh
Sum of electronic and thermal Energies -1080.169994 Eh
Sum of electronic and thermal Enthalpies -1080.169050 Eh
Sum of electronic and thermal Free Energies -1080.239985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4282 -2.9164 0.8155 3.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0941 -129.4653 -121.8977 -4.8664 0.5843 4.8589

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