GENERAL INFO

Title: 000005721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 O 7
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: -1213.39038135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2848 -3.7431 1.2386 5.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8083 -146.0674 -116.4647 -2.0303 9.7325 3.3299

JOB |

Energies

Energy Value Units
SCF Done: -1213.39038592 Eh
Zero-point correction 0.337575 Eh
Thermal correction to Energy 0.362363 Eh
Thermal correction to Enthalpy 0.363307 Eh
Thermal correction to Gibbs Free Energy 0.282289 Eh
Sum of electronic and zero-point Energies -1213.052811 Eh
Sum of electronic and thermal Energies -1213.028023 Eh
Sum of electronic and thermal Enthalpies -1213.027079 Eh
Sum of electronic and thermal Free Energies -1213.108097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1104 -3.2939 2.4111 5.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9865 -142.2498 -119.6338 -0.0981 10.5887 10.8425

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