GENERAL INFO

Title: 000291784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12OS
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: -822.796334227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6259 -1.2968 1.8772 2.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9976 -67.2054 -76.5230 -6.6255 -4.8697 -1.7117

JOB |

Energies

Energy Value Units
SCF Done: -822.796316354 Eh
Zero-point correction 0.184431 Eh
Thermal correction to Energy 0.197208 Eh
Thermal correction to Enthalpy 0.198152 Eh
Thermal correction to Gibbs Free Energy 0.144749 Eh
Sum of electronic and zero-point Energies -822.611885 Eh
Sum of electronic and thermal Energies -822.599109 Eh
Sum of electronic and thermal Enthalpies -822.598165 Eh
Sum of electronic and thermal Free Energies -822.651568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5964 -1.5466 1.7055 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2183 -66.0325 -76.2186 -6.5329 -5.1045 -0.5370

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