GENERAL INFO

Title: 000154735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 3 O 6
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: -1151.67211953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0917 4.1785 0.0036 4.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9823 -163.4496 -128.6189 -15.6851 0.0030 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -1151.67204639 Eh
Zero-point correction 0.194733 Eh
Thermal correction to Energy 0.211676 Eh
Thermal correction to Enthalpy 0.212620 Eh
Thermal correction to Gibbs Free Energy 0.148623 Eh
Sum of electronic and zero-point Energies -1151.477313 Eh
Sum of electronic and thermal Energies -1151.460371 Eh
Sum of electronic and thermal Enthalpies -1151.459427 Eh
Sum of electronic and thermal Free Energies -1151.523423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7937 -4.2451 0.0036 4.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2399 -160.9619 -128.6168 -16.2234 -0.0042 -0.0170

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