GENERAL INFO

Title: 000288087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O3S
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: -1086.03824321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0933 -4.2009 1.6509 4.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2228 -104.9265 -102.0012 2.8153 1.6086 2.5540

JOB |

Energies

Energy Value Units
SCF Done: -1086.03821316 Eh
Zero-point correction 0.190140 Eh
Thermal correction to Energy 0.204828 Eh
Thermal correction to Enthalpy 0.205772 Eh
Thermal correction to Gibbs Free Energy 0.146931 Eh
Sum of electronic and zero-point Energies -1085.848073 Eh
Sum of electronic and thermal Energies -1085.833385 Eh
Sum of electronic and thermal Enthalpies -1085.832441 Eh
Sum of electronic and thermal Free Energies -1085.891282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0909 -4.3533 1.1947 4.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1137 -105.3535 -99.2053 1.1390 3.1724 -0.3183

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