GENERAL INFO

Title: 000000893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 3 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: -1140.17626881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0561 -1.0015 -1.4855 3.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4279 -68.3341 -67.7606 6.9077 -0.0085 2.0964

JOB |

Energies

Energy Value Units
SCF Done: -1140.17622882 Eh
Zero-point correction 0.112861 Eh
Thermal correction to Energy 0.123760 Eh
Thermal correction to Enthalpy 0.124704 Eh
Thermal correction to Gibbs Free Energy 0.075018 Eh
Sum of electronic and zero-point Energies -1140.063368 Eh
Sum of electronic and thermal Energies -1140.052469 Eh
Sum of electronic and thermal Enthalpies -1140.051524 Eh
Sum of electronic and thermal Free Energies -1140.101210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7886 -1.8128 1.2193 3.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4619 -67.4374 -68.6298 -1.4143 -7.0605 -1.3221

Report data Creative Commons License
This HTML file Creative Commons License