GENERAL INFO

Title: 000060855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45271
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: -1213.36951533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5898 0.0427 -5.2828 5.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1530 -134.7911 -138.0361 -7.2361 15.2954 9.9827

JOB |

Energies

Energy Value Units
SCF Done: -1213.36956366 Eh
Zero-point correction 0.335475 Eh
Thermal correction to Energy 0.361373 Eh
Thermal correction to Enthalpy 0.362318 Eh
Thermal correction to Gibbs Free Energy 0.276487 Eh
Sum of electronic and zero-point Energies -1213.034089 Eh
Sum of electronic and thermal Energies -1213.008190 Eh
Sum of electronic and thermal Enthalpies -1213.007246 Eh
Sum of electronic and thermal Free Energies -1213.093077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6919 -0.8312 5.1851 5.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2828 -133.2535 -141.2254 -3.6457 11.7513 -12.1597

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