GENERAL INFO

Title: 000157180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 O 3
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: -834.286416998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7902 0.6225 0.0021 2.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9677 -92.6389 -105.2783 -24.4892 -0.0097 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -834.286416503 Eh
Zero-point correction 0.185805 Eh
Thermal correction to Energy 0.199022 Eh
Thermal correction to Enthalpy 0.199966 Eh
Thermal correction to Gibbs Free Energy 0.145417 Eh
Sum of electronic and zero-point Energies -834.100611 Eh
Sum of electronic and thermal Energies -834.087394 Eh
Sum of electronic and thermal Enthalpies -834.086450 Eh
Sum of electronic and thermal Free Energies -834.140999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8038 -0.5578 0.0021 2.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7678 -91.5284 -105.2785 -23.5714 0.0093 0.0024

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