GENERAL INFO

Title: 000138043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -858.456975011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4940 -0.8502 -0.0014 4.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3308 -68.4413 -80.6097 4.3887 -0.0077 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -858.456968475 Eh
Zero-point correction 0.148000 Eh
Thermal correction to Energy 0.158572 Eh
Thermal correction to Enthalpy 0.159516 Eh
Thermal correction to Gibbs Free Energy 0.111550 Eh
Sum of electronic and zero-point Energies -858.308968 Eh
Sum of electronic and thermal Energies -858.298397 Eh
Sum of electronic and thermal Enthalpies -858.297453 Eh
Sum of electronic and thermal Free Energies -858.345419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5050 -0.7897 0.0025 4.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8966 -68.6329 -80.6096 -4.9854 -0.0063 -0.0038

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