GENERAL INFO

Title: 000219476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10S2
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: -954.144466629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1217 2.6685 0.1709 2.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7006 -56.4525 -51.3125 -1.8734 -3.8666 0.7727

JOB |

Energies

Energy Value Units
SCF Done: -954.144426416 Eh
Zero-point correction 0.127940 Eh
Thermal correction to Energy 0.136858 Eh
Thermal correction to Enthalpy 0.137802 Eh
Thermal correction to Gibbs Free Energy 0.093780 Eh
Sum of electronic and zero-point Energies -954.016486 Eh
Sum of electronic and thermal Energies -954.007569 Eh
Sum of electronic and thermal Enthalpies -954.006624 Eh
Sum of electronic and thermal Free Energies -954.050647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 2.6754 -0.0431 2.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3783 -55.0310 -51.7091 -2.2644 -3.9917 1.1537

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