GENERAL INFO

Title: 000015246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 S 1
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: -556.174253586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2302 1.4949 1.0904 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5128 -42.3486 -41.2156 1.1968 0.8832 -0.2626

JOB |

Energies

Energy Value Units
SCF Done: -556.174257659 Eh
Zero-point correction 0.130164 Eh
Thermal correction to Energy 0.137894 Eh
Thermal correction to Enthalpy 0.138838 Eh
Thermal correction to Gibbs Free Energy 0.098479 Eh
Sum of electronic and zero-point Energies -556.044093 Eh
Sum of electronic and thermal Energies -556.036364 Eh
Sum of electronic and thermal Enthalpies -556.035419 Eh
Sum of electronic and thermal Free Energies -556.075779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3730 1.5082 1.0315 1.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6956 -41.8335 -41.0816 1.5550 0.6150 0.0240

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