GENERAL INFO

Title: 000038679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -630.117486697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1548 0.4958 1.9339 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1837 -45.0976 -45.8693 -2.4020 5.4623 4.1573

JOB |

Energies

Energy Value Units
SCF Done: -630.117476759 Eh
Zero-point correction 0.109388 Eh
Thermal correction to Energy 0.117475 Eh
Thermal correction to Enthalpy 0.118419 Eh
Thermal correction to Gibbs Free Energy 0.076773 Eh
Sum of electronic and zero-point Energies -630.008088 Eh
Sum of electronic and thermal Energies -630.000002 Eh
Sum of electronic and thermal Enthalpies -629.999057 Eh
Sum of electronic and thermal Free Energies -630.040703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1419 -0.2980 -1.9750 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0592 -46.1321 -43.3223 4.6368 5.2032 -2.3369

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