GENERAL INFO

Title: 000179894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 9 O 2
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: -1148.56060678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0494 2.3052 -0.1531 9.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8563 -136.8275 -142.3694 -16.4616 1.8407 5.4915

JOB |

Energies

Energy Value Units
SCF Done: -1148.56059650 Eh
Zero-point correction 0.338129 Eh
Thermal correction to Energy 0.362914 Eh
Thermal correction to Enthalpy 0.363858 Eh
Thermal correction to Gibbs Free Energy 0.281409 Eh
Sum of electronic and zero-point Energies -1148.222467 Eh
Sum of electronic and thermal Energies -1148.197683 Eh
Sum of electronic and thermal Enthalpies -1148.196739 Eh
Sum of electronic and thermal Free Energies -1148.279188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7066 -3.3724 -0.2218 9.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9545 -140.3170 -142.2090 14.3414 -2.5708 5.2587

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