GENERAL INFO

Title: 000101209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 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: -437.224876515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6138 2.4893 -0.0002 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1284 -63.4871 -58.7646 -5.1722 -0.0005 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -437.224863720 Eh
Zero-point correction 0.105860 Eh
Thermal correction to Energy 0.114087 Eh
Thermal correction to Enthalpy 0.115031 Eh
Thermal correction to Gibbs Free Energy 0.072507 Eh
Sum of electronic and zero-point Energies -437.119004 Eh
Sum of electronic and thermal Energies -437.110776 Eh
Sum of electronic and thermal Enthalpies -437.109832 Eh
Sum of electronic and thermal Free Energies -437.152357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1685 -0.8784 0.0002 5.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5739 -66.0779 -58.7641 3.0781 -0.0007 -0.0030

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