GENERAL INFO

Title: 000289100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3S2
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: -1579.75822203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0662 1.2115 -0.1388 1.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6335 -135.8408 -127.6041 11.0000 -0.6894 7.4670

JOB |

Energies

Energy Value Units
SCF Done: -1579.75816260 Eh
Zero-point correction 0.258152 Eh
Thermal correction to Energy 0.277888 Eh
Thermal correction to Enthalpy 0.278832 Eh
Thermal correction to Gibbs Free Energy 0.204769 Eh
Sum of electronic and zero-point Energies -1579.500010 Eh
Sum of electronic and thermal Energies -1579.480275 Eh
Sum of electronic and thermal Enthalpies -1579.479331 Eh
Sum of electronic and thermal Free Energies -1579.553394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1133 -1.2149 0.0514 1.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4434 -135.4947 -126.5820 -11.8467 0.5668 6.5456

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