GENERAL INFO

Title: 000200390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1118.74040025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1209 -2.1514 1.7175 4.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7414 -66.0510 -130.1881 -25.5089 4.3877 -7.7663

JOB |

Energies

Energy Value Units
SCF Done: -1118.74046958 Eh
Zero-point correction 0.270968 Eh
Thermal correction to Energy 0.292162 Eh
Thermal correction to Enthalpy 0.293106 Eh
Thermal correction to Gibbs Free Energy 0.218252 Eh
Sum of electronic and zero-point Energies -1118.469502 Eh
Sum of electronic and thermal Energies -1118.448307 Eh
Sum of electronic and thermal Enthalpies -1118.447363 Eh
Sum of electronic and thermal Free Energies -1118.522218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2305 -0.9114 2.2514 4.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1851 -94.3327 -128.6183 -14.3803 -12.1642 -2.6856

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