GENERAL INFO

Title: 000122641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 5
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: -1006.65489662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2935 -1.1511 -3.1957 4.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4180 -124.9644 -114.1402 13.6320 19.3149 -2.6107

JOB |

Energies

Energy Value Units
SCF Done: -1006.65494218 Eh
Zero-point correction 0.291507 Eh
Thermal correction to Energy 0.312061 Eh
Thermal correction to Enthalpy 0.313005 Eh
Thermal correction to Gibbs Free Energy 0.239540 Eh
Sum of electronic and zero-point Energies -1006.363435 Eh
Sum of electronic and thermal Energies -1006.342882 Eh
Sum of electronic and thermal Enthalpies -1006.341937 Eh
Sum of electronic and thermal Free Energies -1006.415402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1232 -0.9963 3.4112 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8160 -123.3512 -114.0945 -11.3780 18.2211 2.0602

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