GENERAL INFO

Title: 000284246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2OS4
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: -2471.05427492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1225 3.6109 2.8496 4.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3425 -183.6662 -180.4908 3.7947 -13.5517 2.3504

JOB |

Energies

Energy Value Units
SCF Done: -2471.05418381 Eh
Zero-point correction 0.301954 Eh
Thermal correction to Energy 0.325053 Eh
Thermal correction to Enthalpy 0.325997 Eh
Thermal correction to Gibbs Free Energy 0.244544 Eh
Sum of electronic and zero-point Energies -2470.752230 Eh
Sum of electronic and thermal Energies -2470.729131 Eh
Sum of electronic and thermal Enthalpies -2470.728187 Eh
Sum of electronic and thermal Free Energies -2470.809640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 4.5352 0.7752 4.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4821 -180.0812 -183.7812 -1.4154 -12.1050 2.7383

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