GENERAL INFO

Title: 000184030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 4 S 1
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: -1202.73996741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0546 4.2080 -0.6486 5.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6497 -116.8899 -106.1025 6.4928 -7.1373 6.4583

JOB |

Energies

Energy Value Units
SCF Done: -1202.73993593 Eh
Zero-point correction 0.263409 Eh
Thermal correction to Energy 0.282388 Eh
Thermal correction to Enthalpy 0.283332 Eh
Thermal correction to Gibbs Free Energy 0.213923 Eh
Sum of electronic and zero-point Energies -1202.476527 Eh
Sum of electronic and thermal Energies -1202.457548 Eh
Sum of electronic and thermal Enthalpies -1202.456604 Eh
Sum of electronic and thermal Free Energies -1202.526013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6622 -4.2741 1.4488 5.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7532 -118.0962 -105.8471 8.0607 9.3871 -2.7439

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