GENERAL INFO

Title: 000143043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 1 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: -1051.11366355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 -2.6211 -2.7203 3.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5751 -113.4436 -99.0270 0.1397 -1.4737 -4.6034

JOB |

Energies

Energy Value Units
SCF Done: -1051.11370067 Eh
Zero-point correction 0.222616 Eh
Thermal correction to Energy 0.235986 Eh
Thermal correction to Enthalpy 0.236930 Eh
Thermal correction to Gibbs Free Energy 0.181539 Eh
Sum of electronic and zero-point Energies -1050.891085 Eh
Sum of electronic and thermal Energies -1050.877715 Eh
Sum of electronic and thermal Enthalpies -1050.876770 Eh
Sum of electronic and thermal Free Energies -1050.932162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0765 -2.8359 -2.4949 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6142 -112.6386 -98.4451 0.2580 -1.4228 -2.8059

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