GENERAL INFO

Title: 000107558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 5 O 4
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: -1231.10119494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1812 5.2304 1.0702 5.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4601 -148.9090 -151.3778 13.4912 -9.6912 12.5102

JOB |

Energies

Energy Value Units
SCF Done: -1231.10119587 Eh
Zero-point correction 0.328251 Eh
Thermal correction to Energy 0.350720 Eh
Thermal correction to Enthalpy 0.351664 Eh
Thermal correction to Gibbs Free Energy 0.273242 Eh
Sum of electronic and zero-point Energies -1230.772945 Eh
Sum of electronic and thermal Energies -1230.750476 Eh
Sum of electronic and thermal Enthalpies -1230.749532 Eh
Sum of electronic and thermal Free Energies -1230.827954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9543 5.2301 1.4470 5.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4327 -152.6154 -149.6098 15.3388 -7.8207 12.4913

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