GENERAL INFO

Title: 000019048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -820.409217885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5627 -2.1090 -0.2059 2.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9628 -78.5686 -73.4230 5.7309 0.7385 0.5532

JOB |

Energies

Energy Value Units
SCF Done: -820.409198600 Eh
Zero-point correction 0.144569 Eh
Thermal correction to Energy 0.153605 Eh
Thermal correction to Enthalpy 0.154549 Eh
Thermal correction to Gibbs Free Energy 0.109929 Eh
Sum of electronic and zero-point Energies -820.264629 Eh
Sum of electronic and thermal Energies -820.255594 Eh
Sum of electronic and thermal Enthalpies -820.254650 Eh
Sum of electronic and thermal Free Energies -820.299269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2026 -2.1699 0.2379 2.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5615 -80.7319 -73.4388 -1.6708 0.6121 -0.2242

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