GENERAL INFO

Title: 000097319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 1
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: -569.883345308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7494 2.8486 0.0242 3.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4411 -73.4201 -78.7539 -4.1019 3.1959 -1.6300

JOB |

Energies

Energy Value Units
SCF Done: -569.883407577 Eh
Zero-point correction 0.159958 Eh
Thermal correction to Energy 0.169784 Eh
Thermal correction to Enthalpy 0.170728 Eh
Thermal correction to Gibbs Free Energy 0.124454 Eh
Sum of electronic and zero-point Energies -569.723449 Eh
Sum of electronic and thermal Energies -569.713623 Eh
Sum of electronic and thermal Enthalpies -569.712679 Eh
Sum of electronic and thermal Free Energies -569.758954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8173 2.8056 -0.0089 3.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1554 -72.1724 -79.3728 -4.4143 0.0334 0.0351

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