GENERAL INFO

Title: 000002876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1125.30007785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8099 -1.6296 -0.4087 2.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0610 -109.0609 -112.6582 5.4276 -11.0023 -2.4311

JOB |

Energies

Energy Value Units
SCF Done: -1125.30005405 Eh
Zero-point correction 0.217568 Eh
Thermal correction to Energy 0.233827 Eh
Thermal correction to Enthalpy 0.234771 Eh
Thermal correction to Gibbs Free Energy 0.172429 Eh
Sum of electronic and zero-point Energies -1125.082486 Eh
Sum of electronic and thermal Energies -1125.066227 Eh
Sum of electronic and thermal Enthalpies -1125.065283 Eh
Sum of electronic and thermal Free Energies -1125.127625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6871 -1.6503 -0.7272 2.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0266 -106.7785 -113.4531 8.8702 -9.1769 -2.0781

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