GENERAL INFO

Title: 000117137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 3 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: -1089.44613056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1967 4.5089 0.9781 5.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8856 -111.6509 -107.5240 3.9332 0.0063 -3.7757

JOB |

Energies

Energy Value Units
SCF Done: -1089.44619543 Eh
Zero-point correction 0.251395 Eh
Thermal correction to Energy 0.268848 Eh
Thermal correction to Enthalpy 0.269792 Eh
Thermal correction to Gibbs Free Energy 0.204063 Eh
Sum of electronic and zero-point Energies -1089.194800 Eh
Sum of electronic and thermal Energies -1089.177348 Eh
Sum of electronic and thermal Enthalpies -1089.176403 Eh
Sum of electronic and thermal Free Energies -1089.242133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5209 4.2087 -1.4271 5.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7533 -109.4952 -108.5547 -2.8866 -0.8608 4.1117

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