GENERAL INFO

Title: 000147549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 N 5 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: -922.490363127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6198 0.7764 0.0346 6.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0914 -115.3510 -114.9881 4.3509 -0.2725 -0.0542

JOB |

Energies

Energy Value Units
SCF Done: -922.490371157 Eh
Zero-point correction 0.181938 Eh
Thermal correction to Energy 0.197124 Eh
Thermal correction to Enthalpy 0.198068 Eh
Thermal correction to Gibbs Free Energy 0.138384 Eh
Sum of electronic and zero-point Energies -922.308433 Eh
Sum of electronic and thermal Energies -922.293247 Eh
Sum of electronic and thermal Enthalpies -922.292303 Eh
Sum of electronic and thermal Free Energies -922.351987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5154 -1.4050 -0.0090 6.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4458 -116.1601 -114.9969 -4.8843 0.0784 -0.0273

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