GENERAL INFO

Title: 000093581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1241.92762769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5375 -6.0503 0.4113 6.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2088 -118.8488 -123.5619 14.2931 6.3336 -2.4350

JOB |

Energies

Energy Value Units
SCF Done: -1241.92758938 Eh
Zero-point correction 0.291131 Eh
Thermal correction to Energy 0.311494 Eh
Thermal correction to Enthalpy 0.312439 Eh
Thermal correction to Gibbs Free Energy 0.240433 Eh
Sum of electronic and zero-point Energies -1241.636458 Eh
Sum of electronic and thermal Energies -1241.616095 Eh
Sum of electronic and thermal Enthalpies -1241.615151 Eh
Sum of electronic and thermal Free Energies -1241.687157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7298 5.0129 -0.3080 6.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7827 -127.6743 -124.9623 7.1098 0.1135 -5.1450

Report data Creative Commons License
This HTML file Creative Commons License