GENERAL INFO

Title: 000033192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 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: -1061.73458622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6165 1.1155 0.0455 1.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1638 -129.3942 -127.0375 3.2691 0.3656 -0.3672

JOB |

Energies

Energy Value Units
SCF Done: -1061.73458604 Eh
Zero-point correction 0.222876 Eh
Thermal correction to Energy 0.241553 Eh
Thermal correction to Enthalpy 0.242498 Eh
Thermal correction to Gibbs Free Energy 0.171546 Eh
Sum of electronic and zero-point Energies -1061.511710 Eh
Sum of electronic and thermal Energies -1061.493033 Eh
Sum of electronic and thermal Enthalpies -1061.492088 Eh
Sum of electronic and thermal Free Energies -1061.563040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6200 1.1127 0.0640 1.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1349 -129.3876 -127.0641 3.4703 0.9644 -0.4499

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