GENERAL INFO

Title: 000284283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3S2
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: -1772.37637386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5471 3.6544 -0.1663 4.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4556 -148.8607 -158.3587 13.9451 -2.5754 -1.0532

JOB |

Energies

Energy Value Units
SCF Done: -1772.37639245 Eh
Zero-point correction 0.332065 Eh
Thermal correction to Energy 0.354858 Eh
Thermal correction to Enthalpy 0.355802 Eh
Thermal correction to Gibbs Free Energy 0.276161 Eh
Sum of electronic and zero-point Energies -1772.044328 Eh
Sum of electronic and thermal Energies -1772.021534 Eh
Sum of electronic and thermal Enthalpies -1772.020590 Eh
Sum of electronic and thermal Free Energies -1772.100231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3624 -3.4137 -1.6259 4.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8780 -149.1068 -157.7864 13.7011 -5.7690 -1.5823

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