GENERAL INFO

Title: 000043367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 O 3
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: -927.683633484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1772 -1.8066 1.9334 4.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9819 -109.7481 -112.7028 -2.8380 8.6998 -0.8780

JOB |

Energies

Energy Value Units
SCF Done: -927.683640111 Eh
Zero-point correction 0.287214 Eh
Thermal correction to Energy 0.307439 Eh
Thermal correction to Enthalpy 0.308383 Eh
Thermal correction to Gibbs Free Energy 0.237966 Eh
Sum of electronic and zero-point Energies -927.396427 Eh
Sum of electronic and thermal Energies -927.376201 Eh
Sum of electronic and thermal Enthalpies -927.375257 Eh
Sum of electronic and thermal Free Energies -927.445674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1052 2.0476 -1.8447 4.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2071 -109.5158 -112.6274 2.3418 -8.3701 -1.0493

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