GENERAL INFO

Title: 000274612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O2S2
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: -1180.53002800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 -0.0141 -0.0008 0.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6406 -71.3097 -82.3788 10.9255 2.1689 2.5644

JOB |

Energies

Energy Value Units
SCF Done: -1180.53000478 Eh
Zero-point correction 0.145355 Eh
Thermal correction to Energy 0.158590 Eh
Thermal correction to Enthalpy 0.159534 Eh
Thermal correction to Gibbs Free Energy 0.102375 Eh
Sum of electronic and zero-point Energies -1180.384649 Eh
Sum of electronic and thermal Energies -1180.371415 Eh
Sum of electronic and thermal Enthalpies -1180.370470 Eh
Sum of electronic and thermal Free Energies -1180.427630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 0.0019 0.0144 0.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2571 -82.3938 -70.6895 4.5914 9.2839 3.1997

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