GENERAL INFO

Title: 000154734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97465
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: -1151.67253537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 -0.3536 -0.0018 0.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5506 -156.0617 -128.5883 -5.8002 0.0053 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1151.67253039 Eh
Zero-point correction 0.194752 Eh
Thermal correction to Energy 0.211706 Eh
Thermal correction to Enthalpy 0.212650 Eh
Thermal correction to Gibbs Free Energy 0.148648 Eh
Sum of electronic and zero-point Energies -1151.477778 Eh
Sum of electronic and thermal Energies -1151.460825 Eh
Sum of electronic and thermal Enthalpies -1151.459881 Eh
Sum of electronic and thermal Free Energies -1151.523882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1008 -0.3524 0.0018 0.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6929 -155.9185 -128.5885 5.5870 0.0051 0.0163

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