GENERAL INFO

Title: 000063860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 5 O 4 S 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: -1664.71346404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3193 1.6355 0.3151 8.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4074 -170.5480 -161.1975 13.2184 -2.8694 -0.9966

JOB |

Energies

Energy Value Units
SCF Done: -1664.71353556 Eh
Zero-point correction 0.288984 Eh
Thermal correction to Energy 0.310538 Eh
Thermal correction to Enthalpy 0.311482 Eh
Thermal correction to Gibbs Free Energy 0.236593 Eh
Sum of electronic and zero-point Energies -1664.424551 Eh
Sum of electronic and thermal Energies -1664.402998 Eh
Sum of electronic and thermal Enthalpies -1664.402054 Eh
Sum of electronic and thermal Free Energies -1664.476943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2366 -2.0319 0.1324 8.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8832 -171.3407 -161.4623 13.9018 2.9762 0.8749

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