GENERAL INFO

Title: 000232030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135522
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: -785.670989188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0437 0.4285 1.5524 1.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2386 -68.1941 -75.6325 -0.7073 -4.1308 -2.7203

JOB |

Energies

Energy Value Units
SCF Done: -785.671007150 Eh
Zero-point correction 0.187464 Eh
Thermal correction to Energy 0.199042 Eh
Thermal correction to Enthalpy 0.199986 Eh
Thermal correction to Gibbs Free Energy 0.147025 Eh
Sum of electronic and zero-point Energies -785.483544 Eh
Sum of electronic and thermal Energies -785.471965 Eh
Sum of electronic and thermal Enthalpies -785.471021 Eh
Sum of electronic and thermal Free Energies -785.523982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0457 -0.0476 1.6096 1.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2522 -67.3566 -76.4263 0.3027 3.7428 0.6492

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