GENERAL INFO

Title: 000067237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1083.73646607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8283 1.9559 -1.2188 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6375 -77.1791 -100.3871 -1.7725 -5.8191 5.8472

JOB |

Energies

Energy Value Units
SCF Done: -1083.73648653 Eh
Zero-point correction 0.158271 Eh
Thermal correction to Energy 0.171986 Eh
Thermal correction to Enthalpy 0.172930 Eh
Thermal correction to Gibbs Free Energy 0.117830 Eh
Sum of electronic and zero-point Energies -1083.578215 Eh
Sum of electronic and thermal Energies -1083.564500 Eh
Sum of electronic and thermal Enthalpies -1083.563556 Eh
Sum of electronic and thermal Free Energies -1083.618656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9359 1.7170 1.3205 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4239 -77.0111 -100.9763 4.5196 -5.9211 -4.7619

Report data Creative Commons License
This HTML file Creative Commons License