GENERAL INFO

Title: 000079592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1049.93746620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2939 4.2307 -0.3775 4.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0683 -106.8403 -111.9075 -12.3509 1.1084 -0.0956

JOB |

Energies

Energy Value Units
SCF Done: -1049.93746112 Eh
Zero-point correction 0.202172 Eh
Thermal correction to Energy 0.215277 Eh
Thermal correction to Enthalpy 0.216221 Eh
Thermal correction to Gibbs Free Energy 0.160778 Eh
Sum of electronic and zero-point Energies -1049.735289 Eh
Sum of electronic and thermal Energies -1049.722185 Eh
Sum of electronic and thermal Enthalpies -1049.721240 Eh
Sum of electronic and thermal Free Energies -1049.776683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6217 -4.0539 0.0121 4.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3348 -103.0691 -111.8852 12.8496 -0.0223 0.2031

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