GENERAL INFO

Title: 000178008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 O 5
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: -1119.58257698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3198 0.9579 -1.6094 7.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7157 -145.9310 -134.6872 -5.1341 -3.6009 2.9951

JOB |

Energies

Energy Value Units
SCF Done: -1119.58259111 Eh
Zero-point correction 0.287635 Eh
Thermal correction to Energy 0.307321 Eh
Thermal correction to Enthalpy 0.308265 Eh
Thermal correction to Gibbs Free Energy 0.239222 Eh
Sum of electronic and zero-point Energies -1119.294956 Eh
Sum of electronic and thermal Energies -1119.275270 Eh
Sum of electronic and thermal Enthalpies -1119.274326 Eh
Sum of electronic and thermal Free Energies -1119.343369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2956 0.9944 1.6965 7.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7728 -145.8202 -134.8863 4.6694 -3.4111 -3.4018

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