GENERAL INFO

Title: 000170502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -759.376514858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5588 3.4327 -1.3237 3.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6132 -103.0817 -92.0996 6.0058 -1.7106 3.5012

JOB |

Energies

Energy Value Units
SCF Done: -759.376505205 Eh
Zero-point correction 0.193468 Eh
Thermal correction to Energy 0.207417 Eh
Thermal correction to Enthalpy 0.208361 Eh
Thermal correction to Gibbs Free Energy 0.152138 Eh
Sum of electronic and zero-point Energies -759.183037 Eh
Sum of electronic and thermal Energies -759.169088 Eh
Sum of electronic and thermal Enthalpies -759.168144 Eh
Sum of electronic and thermal Free Energies -759.224367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6228 -3.5090 1.0720 3.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9643 -103.4958 -91.6802 -7.0481 1.3706 2.7315

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