GENERAL INFO

Title: 000040322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 N 3 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: -738.065023093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5845 7.4609 0.1688 7.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1437 -107.6795 -99.6588 -0.9267 -0.6995 -0.1023

JOB |

Energies

Energy Value Units
SCF Done: -738.065028052 Eh
Zero-point correction 0.168498 Eh
Thermal correction to Energy 0.181010 Eh
Thermal correction to Enthalpy 0.181954 Eh
Thermal correction to Gibbs Free Energy 0.128320 Eh
Sum of electronic and zero-point Energies -737.896530 Eh
Sum of electronic and thermal Energies -737.884018 Eh
Sum of electronic and thermal Enthalpies -737.883074 Eh
Sum of electronic and thermal Free Energies -737.936708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4960 -7.4692 0.0040 7.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0967 -108.2794 -99.6712 -0.2995 0.0066 0.0133

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