GENERAL INFO

Title: 000201533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -835.543004789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7230 -4.0514 -0.3447 5.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5454 -94.3532 -107.4175 -12.0011 -0.8809 1.1090

JOB |

Energies

Energy Value Units
SCF Done: -835.543006249 Eh
Zero-point correction 0.206968 Eh
Thermal correction to Energy 0.221631 Eh
Thermal correction to Enthalpy 0.222575 Eh
Thermal correction to Gibbs Free Energy 0.163247 Eh
Sum of electronic and zero-point Energies -835.336038 Eh
Sum of electronic and thermal Energies -835.321376 Eh
Sum of electronic and thermal Enthalpies -835.320431 Eh
Sum of electronic and thermal Free Energies -835.379759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7191 4.0689 0.0767 5.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7446 -94.6362 -107.5111 12.3176 0.3150 0.1407

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