GENERAL INFO

Title: 000298571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2S
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: -1014.42242048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5096 2.7292 -2.6801 4.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6203 -100.3152 -100.8420 6.1310 -0.7489 5.9223

JOB |

Energies

Energy Value Units
SCF Done: -1014.42251646 Eh
Zero-point correction 0.253434 Eh
Thermal correction to Energy 0.267387 Eh
Thermal correction to Enthalpy 0.268332 Eh
Thermal correction to Gibbs Free Energy 0.212689 Eh
Sum of electronic and zero-point Energies -1014.169083 Eh
Sum of electronic and thermal Energies -1014.155129 Eh
Sum of electronic and thermal Enthalpies -1014.154185 Eh
Sum of electronic and thermal Free Energies -1014.209827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 1.0726 -3.6687 4.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2301 -94.8928 -105.2204 5.8542 -3.4722 2.7113

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