GENERAL INFO

Title: 000028497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 1 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: -631.296996766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1794 -2.1382 0.4000 3.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1535 -43.7935 -46.7234 4.9445 1.9317 -0.3022

JOB |

Energies

Energy Value Units
SCF Done: -631.296993336 Eh
Zero-point correction 0.133133 Eh
Thermal correction to Energy 0.141484 Eh
Thermal correction to Enthalpy 0.142428 Eh
Thermal correction to Gibbs Free Energy 0.099579 Eh
Sum of electronic and zero-point Energies -631.163860 Eh
Sum of electronic and thermal Energies -631.155509 Eh
Sum of electronic and thermal Enthalpies -631.154565 Eh
Sum of electronic and thermal Free Energies -631.197414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3776 1.9015 -0.4612 3.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5855 -42.3216 -46.6789 -3.4855 -1.9822 -0.1633

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