GENERAL INFO

Title: 000065446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 6 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: -1209.15488350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1393 5.1047 2.9493 9.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0509 -179.5491 -130.5419 4.3478 -1.3558 -2.8227

JOB |

Energies

Energy Value Units
SCF Done: -1209.15488214 Eh
Zero-point correction 0.323322 Eh
Thermal correction to Energy 0.344875 Eh
Thermal correction to Enthalpy 0.345819 Eh
Thermal correction to Gibbs Free Energy 0.269675 Eh
Sum of electronic and zero-point Energies -1208.831560 Eh
Sum of electronic and thermal Energies -1208.810008 Eh
Sum of electronic and thermal Enthalpies -1208.809063 Eh
Sum of electronic and thermal Free Energies -1208.885208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3045 -4.9071 -2.8800 9.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2151 -179.8651 -130.8601 -3.5511 0.1531 -4.6626

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