GENERAL INFO

Title: 000060264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 O 4 S 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: -1932.38838460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4101 -5.4433 -1.3824 9.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3472 -159.4268 -162.2011 -9.3888 1.2216 -2.8576

JOB |

Energies

Energy Value Units
SCF Done: -1932.38832976 Eh
Zero-point correction 0.280668 Eh
Thermal correction to Energy 0.304074 Eh
Thermal correction to Enthalpy 0.305018 Eh
Thermal correction to Gibbs Free Energy 0.223727 Eh
Sum of electronic and zero-point Energies -1932.107662 Eh
Sum of electronic and thermal Energies -1932.084256 Eh
Sum of electronic and thermal Enthalpies -1932.083312 Eh
Sum of electronic and thermal Free Energies -1932.164602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9468 4.6086 -1.4379 9.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8492 -156.9691 -164.0051 -6.1006 -1.3190 2.2122

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