GENERAL INFO

Title: 000010560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7523
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: -556.170050967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5045 1.6503 0.9130 1.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3741 -42.7513 -40.9671 1.2675 -1.8145 -1.1303

JOB |

Energies

Energy Value Units
SCF Done: -556.170086281 Eh
Zero-point correction 0.128514 Eh
Thermal correction to Energy 0.136016 Eh
Thermal correction to Enthalpy 0.136961 Eh
Thermal correction to Gibbs Free Energy 0.097245 Eh
Sum of electronic and zero-point Energies -556.041572 Eh
Sum of electronic and thermal Energies -556.034070 Eh
Sum of electronic and thermal Enthalpies -556.033126 Eh
Sum of electronic and thermal Free Energies -556.072841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0606 1.7685 0.8251 1.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1276 -42.3235 -40.8099 0.2462 -1.9365 -0.3058

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