GENERAL INFO

Title: 000287547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8S3
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: -1350.93770051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2207 0.0001 -2.6147 2.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7085 -65.0080 -67.2045 0.0000 1.2567 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1350.93763532 Eh
Zero-point correction 0.113187 Eh
Thermal correction to Energy 0.121707 Eh
Thermal correction to Enthalpy 0.122652 Eh
Thermal correction to Gibbs Free Energy 0.079731 Eh
Sum of electronic and zero-point Energies -1350.824448 Eh
Sum of electronic and thermal Energies -1350.815928 Eh
Sum of electronic and thermal Enthalpies -1350.814984 Eh
Sum of electronic and thermal Free Energies -1350.857904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0897 0.0000 2.6720 2.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3351 -65.0086 -66.7443 0.0000 0.6946 0.0000

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