GENERAL INFO

Title: 000271504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12S
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: -785.675270401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 0.5207 -1.4926 1.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3955 -68.9527 -77.9259 1.4054 0.2646 -1.7291

JOB |

Energies

Energy Value Units
SCF Done: -785.675259496 Eh
Zero-point correction 0.187204 Eh
Thermal correction to Energy 0.198746 Eh
Thermal correction to Enthalpy 0.199690 Eh
Thermal correction to Gibbs Free Energy 0.147507 Eh
Sum of electronic and zero-point Energies -785.488056 Eh
Sum of electronic and thermal Energies -785.476514 Eh
Sum of electronic and thermal Enthalpies -785.475569 Eh
Sum of electronic and thermal Free Energies -785.527753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 0.9739 1.2451 1.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3156 -68.7358 -77.8368 -0.9901 0.7464 -1.1450

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