GENERAL INFO

Title: 000004564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 5 O 1
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: -815.419169956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4642 0.4071 -0.4103 5.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5362 -83.6078 -107.9831 1.4954 0.4853 -3.1660

JOB |

Energies

Energy Value Units
SCF Done: -815.419167608 Eh
Zero-point correction 0.288931 Eh
Thermal correction to Energy 0.304813 Eh
Thermal correction to Enthalpy 0.305757 Eh
Thermal correction to Gibbs Free Energy 0.244567 Eh
Sum of electronic and zero-point Energies -815.130237 Eh
Sum of electronic and thermal Energies -815.114355 Eh
Sum of electronic and thermal Enthalpies -815.113410 Eh
Sum of electronic and thermal Free Energies -815.174600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4697 -0.3077 -0.4232 5.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4367 -83.6121 -108.0350 2.4492 -0.5738 2.9943

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