GENERAL INFO

Title: 000290645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12S
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: -747.610996383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0299 0.0000 -0.1018 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4039 -61.8148 -67.6243 0.0001 -1.7380 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -747.610994974 Eh
Zero-point correction 0.186884 Eh
Thermal correction to Energy 0.194813 Eh
Thermal correction to Enthalpy 0.195758 Eh
Thermal correction to Gibbs Free Energy 0.154198 Eh
Sum of electronic and zero-point Energies -747.424111 Eh
Sum of electronic and thermal Energies -747.416182 Eh
Sum of electronic and thermal Enthalpies -747.415237 Eh
Sum of electronic and thermal Free Energies -747.456797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0302 0.0000 0.0958 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0351 -61.8148 -67.6169 0.0000 -1.7019 0.0000

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