GENERAL INFO

Title: 000121639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 5 O 6
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: -1535.88615079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0629 -0.4915 -4.2498 15.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2874 -194.4272 -180.9417 -21.7008 -19.7523 -4.2079

JOB |

Energies

Energy Value Units
SCF Done: -1535.88614847 Eh
Zero-point correction 0.396626 Eh
Thermal correction to Energy 0.427384 Eh
Thermal correction to Enthalpy 0.428329 Eh
Thermal correction to Gibbs Free Energy 0.326786 Eh
Sum of electronic and zero-point Energies -1535.489523 Eh
Sum of electronic and thermal Energies -1535.458764 Eh
Sum of electronic and thermal Enthalpies -1535.457820 Eh
Sum of electronic and thermal Free Energies -1535.559362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1173 -1.8161 -3.6612 15.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4231 -193.3790 -179.5280 -25.0954 -8.7107 3.2027

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