GENERAL INFO

Title: 000061829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 S 2
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: -954.145850457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 0.5720 -2.1340 2.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9327 -53.0714 -51.8425 -5.0162 1.2617 -0.7656

JOB |

Energies

Energy Value Units
SCF Done: -954.145863510 Eh
Zero-point correction 0.127987 Eh
Thermal correction to Energy 0.136726 Eh
Thermal correction to Enthalpy 0.137670 Eh
Thermal correction to Gibbs Free Energy 0.094434 Eh
Sum of electronic and zero-point Energies -954.017876 Eh
Sum of electronic and thermal Energies -954.009138 Eh
Sum of electronic and thermal Enthalpies -954.008194 Eh
Sum of electronic and thermal Free Energies -954.051429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2512 0.1436 2.1090 2.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5267 -52.2620 -50.9474 4.0188 0.4576 0.6340

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