GENERAL INFO

Title: 000108752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1041.82377061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8077 4.5933 -2.9897 5.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2071 -116.1509 -127.6439 26.6380 -1.5970 -3.4110

JOB |

Energies

Energy Value Units
SCF Done: -1041.82370010 Eh
Zero-point correction 0.304839 Eh
Thermal correction to Energy 0.326609 Eh
Thermal correction to Enthalpy 0.327553 Eh
Thermal correction to Gibbs Free Energy 0.253068 Eh
Sum of electronic and zero-point Energies -1041.518861 Eh
Sum of electronic and thermal Energies -1041.497091 Eh
Sum of electronic and thermal Enthalpies -1041.496147 Eh
Sum of electronic and thermal Free Energies -1041.570632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0819 -5.2486 1.4021 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9899 -118.0611 -128.7443 -25.4447 -7.1504 1.2210

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