GENERAL INFO

Title: 000280609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10OS
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: -859.645887700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3971 -0.5481 0.8905 1.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4995 -77.9513 -79.4843 4.1720 -5.3671 0.6611

JOB |

Energies

Energy Value Units
SCF Done: -859.645890099 Eh
Zero-point correction 0.171811 Eh
Thermal correction to Energy 0.182597 Eh
Thermal correction to Enthalpy 0.183541 Eh
Thermal correction to Gibbs Free Energy 0.134590 Eh
Sum of electronic and zero-point Energies -859.474079 Eh
Sum of electronic and thermal Energies -859.463293 Eh
Sum of electronic and thermal Enthalpies -859.462349 Eh
Sum of electronic and thermal Free Energies -859.511300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3748 -0.8307 -0.6828 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3842 -77.7599 -79.6107 -5.9271 -3.3948 -1.0961

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