GENERAL INFO

Title: 000202514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 4 S 1
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: -856.565211252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9620 0.0034 -1.7973 5.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6612 -66.4152 -61.7078 -1.2819 -3.6551 3.0548

JOB |

Energies

Energy Value Units
SCF Done: -856.565204188 Eh
Zero-point correction 0.143357 Eh
Thermal correction to Energy 0.155731 Eh
Thermal correction to Enthalpy 0.156675 Eh
Thermal correction to Gibbs Free Energy 0.103559 Eh
Sum of electronic and zero-point Energies -856.421847 Eh
Sum of electronic and thermal Energies -856.409474 Eh
Sum of electronic and thermal Enthalpies -856.408529 Eh
Sum of electronic and thermal Free Energies -856.461645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0153 -0.0323 -1.6421 5.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6557 -66.3559 -61.2954 -1.5171 -2.6313 3.0459

Report data Creative Commons License
This HTML file Creative Commons License