GENERAL INFO

Title: 000010242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 2
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: -684.271225622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3858 -0.1848 0.4208 0.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0709 -100.6112 -84.6507 10.0515 -2.6691 1.1578

JOB |

Energies

Energy Value Units
SCF Done: -684.271234855 Eh
Zero-point correction 0.192178 Eh
Thermal correction to Energy 0.204042 Eh
Thermal correction to Enthalpy 0.204987 Eh
Thermal correction to Gibbs Free Energy 0.154135 Eh
Sum of electronic and zero-point Energies -684.079057 Eh
Sum of electronic and thermal Energies -684.067192 Eh
Sum of electronic and thermal Enthalpies -684.066248 Eh
Sum of electronic and thermal Free Energies -684.117100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3859 0.1942 -0.4164 0.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2179 -100.5970 -84.6130 -10.1606 2.4021 0.8594

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