GENERAL INFO

Title: 000180632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1161.21237024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5761 0.6675 -1.7315 8.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1169 -96.5134 -100.3861 6.8408 -7.7908 1.7677

JOB |

Energies

Energy Value Units
SCF Done: -1161.21234788 Eh
Zero-point correction 0.201490 Eh
Thermal correction to Energy 0.220001 Eh
Thermal correction to Enthalpy 0.220945 Eh
Thermal correction to Gibbs Free Energy 0.150651 Eh
Sum of electronic and zero-point Energies -1161.010857 Eh
Sum of electronic and thermal Energies -1160.992347 Eh
Sum of electronic and thermal Enthalpies -1160.991403 Eh
Sum of electronic and thermal Free Energies -1161.061697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4881 0.9798 1.9964 8.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5085 -97.1717 -101.3618 -8.0857 -8.7818 -2.3888

Report data Creative Commons License
This HTML file Creative Commons License