GENERAL INFO

Title: 000010637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1157.64792877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0740 -5.8279 -1.3469 5.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6215 -100.6098 -100.4328 10.1230 -9.1630 1.7748

JOB |

Energies

Energy Value Units
SCF Done: -1157.64795573 Eh
Zero-point correction 0.138640 Eh
Thermal correction to Energy 0.153197 Eh
Thermal correction to Enthalpy 0.154141 Eh
Thermal correction to Gibbs Free Energy 0.096560 Eh
Sum of electronic and zero-point Energies -1157.509315 Eh
Sum of electronic and thermal Energies -1157.494759 Eh
Sum of electronic and thermal Enthalpies -1157.493815 Eh
Sum of electronic and thermal Free Energies -1157.551395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0395 5.8121 1.4153 5.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3857 -100.9437 -101.1066 -11.8241 8.8420 2.2639

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