GENERAL INFO

Title: 000074553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1128.51448177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0318 2.7802 -6.0156 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8605 -111.4445 -126.5292 -3.9607 -1.2697 8.6117

JOB |

Energies

Energy Value Units
SCF Done: -1128.51438230 Eh
Zero-point correction 0.266292 Eh
Thermal correction to Energy 0.284959 Eh
Thermal correction to Enthalpy 0.285903 Eh
Thermal correction to Gibbs Free Energy 0.217601 Eh
Sum of electronic and zero-point Energies -1128.248090 Eh
Sum of electronic and thermal Energies -1128.229423 Eh
Sum of electronic and thermal Enthalpies -1128.228479 Eh
Sum of electronic and thermal Free Energies -1128.296781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0850 -1.7600 -6.3804 6.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2296 -109.5380 -127.7987 -2.2502 -0.1797 -5.1802

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