GENERAL INFO

Title: 000159379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 5 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: -1044.68087480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1757 -4.5906 -1.6465 4.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3624 -90.2578 -88.0615 1.6707 -3.7228 -4.5566

JOB |

Energies

Energy Value Units
SCF Done: -1044.68090129 Eh
Zero-point correction 0.144114 Eh
Thermal correction to Energy 0.157795 Eh
Thermal correction to Enthalpy 0.158739 Eh
Thermal correction to Gibbs Free Energy 0.103108 Eh
Sum of electronic and zero-point Energies -1044.536788 Eh
Sum of electronic and thermal Energies -1044.523106 Eh
Sum of electronic and thermal Enthalpies -1044.522162 Eh
Sum of electronic and thermal Free Energies -1044.577794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7578 0.3896 1.0139 4.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0840 -66.3111 -86.1161 -1.4300 -3.7814 -6.1705

Report data Creative Commons License
This HTML file Creative Commons License