GENERAL INFO

Title: 000262494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16S2
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: -1071.90376039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1486 1.9643 1.7466 2.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8046 -73.6622 -76.1287 -1.3535 3.9618 -2.4067

JOB |

Energies

Energy Value Units
SCF Done: -1071.90377014 Eh
Zero-point correction 0.215341 Eh
Thermal correction to Energy 0.229081 Eh
Thermal correction to Enthalpy 0.230025 Eh
Thermal correction to Gibbs Free Energy 0.170716 Eh
Sum of electronic and zero-point Energies -1071.688429 Eh
Sum of electronic and thermal Energies -1071.674689 Eh
Sum of electronic and thermal Enthalpies -1071.673745 Eh
Sum of electronic and thermal Free Energies -1071.733054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 1.6255 1.9961 2.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0891 -73.6032 -74.2433 -3.6731 1.4312 -1.7826

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