GENERAL INFO

Title: 000252834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3S
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: -1127.68023240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1210 1.1236 0.3998 1.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0722 -111.4690 -110.3710 9.6530 1.5032 -2.8900

JOB |

Energies

Energy Value Units
SCF Done: -1127.68024083 Eh
Zero-point correction 0.258190 Eh
Thermal correction to Energy 0.276690 Eh
Thermal correction to Enthalpy 0.277634 Eh
Thermal correction to Gibbs Free Energy 0.210802 Eh
Sum of electronic and zero-point Energies -1127.422051 Eh
Sum of electronic and thermal Energies -1127.403551 Eh
Sum of electronic and thermal Enthalpies -1127.402607 Eh
Sum of electronic and thermal Free Energies -1127.469439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1417 -1.1226 -0.3405 1.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9350 -110.9558 -110.2160 -9.7401 -1.6001 -2.8168

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