GENERAL INFO

Title: 000012197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 3 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: -781.514887909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0113 2.1143 2.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1419 -63.2033 -54.2193 0.0031 -0.0018 0.3964

JOB |

Energies

Energy Value Units
SCF Done: -781.514898319 Eh
Zero-point correction 0.140265 Eh
Thermal correction to Energy 0.150819 Eh
Thermal correction to Enthalpy 0.151763 Eh
Thermal correction to Gibbs Free Energy 0.101414 Eh
Sum of electronic and zero-point Energies -781.374634 Eh
Sum of electronic and thermal Energies -781.364080 Eh
Sum of electronic and thermal Enthalpies -781.363135 Eh
Sum of electronic and thermal Free Energies -781.413484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.9867 0.7214 2.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1402 -53.0518 -61.9416 -0.0011 0.0009 -3.5733

Report data Creative Commons License
This HTML file Creative Commons License