GENERAL INFO

Title: 000104565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1085.90523790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1390 0.4508 -1.2186 6.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5295 -90.5933 -105.5212 -5.5272 -8.2058 2.8976

JOB |

Energies

Energy Value Units
SCF Done: -1085.90523773 Eh
Zero-point correction 0.189262 Eh
Thermal correction to Energy 0.203327 Eh
Thermal correction to Enthalpy 0.204271 Eh
Thermal correction to Gibbs Free Energy 0.148271 Eh
Sum of electronic and zero-point Energies -1085.715976 Eh
Sum of electronic and thermal Energies -1085.701910 Eh
Sum of electronic and thermal Enthalpies -1085.700966 Eh
Sum of electronic and thermal Free Energies -1085.756967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1127 -0.4280 1.3520 6.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7548 -90.5672 -106.0318 5.5557 7.8268 2.6443

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