GENERAL INFO

Title: 000200389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1118.37043181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8526 -2.8146 2.0268 3.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9040 -111.8459 -139.2862 9.8771 -14.1328 10.3773

JOB |

Energies

Energy Value Units
SCF Done: -1118.37044636 Eh
Zero-point correction 0.260865 Eh
Thermal correction to Energy 0.282595 Eh
Thermal correction to Enthalpy 0.283539 Eh
Thermal correction to Gibbs Free Energy 0.206429 Eh
Sum of electronic and zero-point Energies -1118.109581 Eh
Sum of electronic and thermal Energies -1118.087851 Eh
Sum of electronic and thermal Enthalpies -1118.086907 Eh
Sum of electronic and thermal Free Energies -1118.164018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4630 2.8783 2.0640 3.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7565 -113.8167 -140.7118 11.6702 12.9224 -12.2752

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