GENERAL INFO

Title: 000015681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11283
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: -835.451516515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4544 4.4921 -0.3394 5.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2895 -96.3715 -102.0934 27.8902 0.1819 0.5650

JOB |

Energies

Energy Value Units
SCF Done: -835.451471611 Eh
Zero-point correction 0.206259 Eh
Thermal correction to Energy 0.220852 Eh
Thermal correction to Enthalpy 0.221796 Eh
Thermal correction to Gibbs Free Energy 0.163600 Eh
Sum of electronic and zero-point Energies -835.245212 Eh
Sum of electronic and thermal Energies -835.230620 Eh
Sum of electronic and thermal Enthalpies -835.229676 Eh
Sum of electronic and thermal Free Energies -835.287872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8039 4.6504 1.2009 5.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8609 -103.8322 -103.1467 -28.2219 -4.6662 -2.9178

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