GENERAL INFO

Title: 000080593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 1 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: -974.998287495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7562 -2.1295 0.8354 2.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7295 -90.9011 -92.7974 -1.9295 1.9311 0.4694

JOB |

Energies

Energy Value Units
SCF Done: -974.998241307 Eh
Zero-point correction 0.210220 Eh
Thermal correction to Energy 0.224007 Eh
Thermal correction to Enthalpy 0.224951 Eh
Thermal correction to Gibbs Free Energy 0.166438 Eh
Sum of electronic and zero-point Energies -974.788021 Eh
Sum of electronic and thermal Energies -974.774234 Eh
Sum of electronic and thermal Enthalpies -974.773290 Eh
Sum of electronic and thermal Free Energies -974.831803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7568 -2.2637 0.3259 2.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4811 -90.6435 -92.6609 -2.4557 1.9137 0.7780

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