GENERAL INFO

Title: 000155795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95820
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: -569.842135407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0532 -0.7510 0.0007 1.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1208 -70.5540 -76.2962 -10.4448 -0.0036 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -569.842129768 Eh
Zero-point correction 0.157025 Eh
Thermal correction to Energy 0.167522 Eh
Thermal correction to Enthalpy 0.168466 Eh
Thermal correction to Gibbs Free Energy 0.120288 Eh
Sum of electronic and zero-point Energies -569.685104 Eh
Sum of electronic and thermal Energies -569.674608 Eh
Sum of electronic and thermal Enthalpies -569.673664 Eh
Sum of electronic and thermal Free Energies -569.721842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0477 0.7586 -0.0011 1.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7581 -70.6980 -76.2961 10.4822 -0.0012 0.0072

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