GENERAL INFO

Title: 000268504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10OS
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: -897.717004822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0618 3.6846 -0.1316 3.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3950 -90.4581 -86.7173 1.2703 0.0690 0.1453

JOB |

Energies

Energy Value Units
SCF Done: -897.717035743 Eh
Zero-point correction 0.175762 Eh
Thermal correction to Energy 0.187944 Eh
Thermal correction to Enthalpy 0.188888 Eh
Thermal correction to Gibbs Free Energy 0.136788 Eh
Sum of electronic and zero-point Energies -897.541274 Eh
Sum of electronic and thermal Energies -897.529092 Eh
Sum of electronic and thermal Enthalpies -897.528148 Eh
Sum of electronic and thermal Free Energies -897.580247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3611 -3.6696 0.0058 3.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5027 -91.3465 -86.7127 -1.8131 0.0075 0.0100

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