GENERAL INFO

Title: 000159701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2 S 4
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: -2316.21445828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 3.6974 0.0001 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1262 -163.7210 -157.6828 0.0123 -10.2822 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -2316.21439767 Eh
Zero-point correction 0.220588 Eh
Thermal correction to Energy 0.239383 Eh
Thermal correction to Enthalpy 0.240328 Eh
Thermal correction to Gibbs Free Energy 0.172882 Eh
Sum of electronic and zero-point Energies -2315.993810 Eh
Sum of electronic and thermal Energies -2315.975014 Eh
Sum of electronic and thermal Enthalpies -2315.974070 Eh
Sum of electronic and thermal Free Energies -2316.041516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6976 0.0004 0.0001 3.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5897 -122.9128 -158.8952 -0.0040 -0.0010 7.9716

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