GENERAL INFO

Title: 000244080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10OS
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: -821.575484385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2933 -0.2886 -2.7162 4.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1510 -69.3621 -73.2994 -4.4393 -11.2766 2.2653

JOB |

Energies

Energy Value Units
SCF Done: -821.575472961 Eh
Zero-point correction 0.163536 Eh
Thermal correction to Energy 0.174819 Eh
Thermal correction to Enthalpy 0.175763 Eh
Thermal correction to Gibbs Free Energy 0.122952 Eh
Sum of electronic and zero-point Energies -821.411937 Eh
Sum of electronic and thermal Energies -821.400654 Eh
Sum of electronic and thermal Enthalpies -821.399710 Eh
Sum of electronic and thermal Free Energies -821.452521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2958 -1.1935 2.4550 4.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9266 -67.2145 -74.7358 7.1700 -8.0219 -0.3627

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