GENERAL INFO

Title: 000251047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4S
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: -1394.30077368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9503 1.1541 1.4389 2.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3291 -128.9469 -144.7575 -10.4942 -8.3495 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -1394.30079224 Eh
Zero-point correction 0.317623 Eh
Thermal correction to Energy 0.339703 Eh
Thermal correction to Enthalpy 0.340647 Eh
Thermal correction to Gibbs Free Energy 0.263545 Eh
Sum of electronic and zero-point Energies -1393.983170 Eh
Sum of electronic and thermal Energies -1393.961089 Eh
Sum of electronic and thermal Enthalpies -1393.960145 Eh
Sum of electronic and thermal Free Energies -1394.037247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8665 -1.1127 -1.5221 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2569 -128.9474 -146.1122 10.1566 8.2171 -0.1811

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