GENERAL INFO

Title: 000209655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 2 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: -1050.14778832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0635 -0.6383 2.6723 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4060 -98.3031 -112.4900 7.7683 0.2647 9.7459

JOB |

Energies

Energy Value Units
SCF Done: -1050.14780075 Eh
Zero-point correction 0.213559 Eh
Thermal correction to Energy 0.228322 Eh
Thermal correction to Enthalpy 0.229266 Eh
Thermal correction to Gibbs Free Energy 0.170517 Eh
Sum of electronic and zero-point Energies -1049.934241 Eh
Sum of electronic and thermal Energies -1049.919479 Eh
Sum of electronic and thermal Enthalpies -1049.918535 Eh
Sum of electronic and thermal Free Energies -1049.977284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 -2.6420 0.7161 2.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1089 -118.5618 -95.3518 -0.6833 3.8196 -0.1646

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