GENERAL INFO

Title: 000169136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1318.03182364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7057 6.1163 -2.0978 9.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9428 -145.6304 -135.1007 -14.8560 -1.6530 -1.4140

JOB |

Energies

Energy Value Units
SCF Done: -1318.03177682 Eh
Zero-point correction 0.302853 Eh
Thermal correction to Energy 0.324361 Eh
Thermal correction to Enthalpy 0.325305 Eh
Thermal correction to Gibbs Free Energy 0.251450 Eh
Sum of electronic and zero-point Energies -1317.728924 Eh
Sum of electronic and thermal Energies -1317.707416 Eh
Sum of electronic and thermal Enthalpies -1317.706472 Eh
Sum of electronic and thermal Free Energies -1317.780327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7907 -6.3549 -0.5227 9.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0826 -140.7698 -136.3037 -13.6388 6.2925 4.1990

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