GENERAL INFO

Title: 000275869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3S
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: -1126.34427106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3436 3.1617 2.3031 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5250 -104.8173 -127.8396 -3.5417 17.0380 -1.4095

JOB |

Energies

Energy Value Units
SCF Done: -1126.34431445 Eh
Zero-point correction 0.240643 Eh
Thermal correction to Energy 0.255873 Eh
Thermal correction to Enthalpy 0.256817 Eh
Thermal correction to Gibbs Free Energy 0.196681 Eh
Sum of electronic and zero-point Energies -1126.103671 Eh
Sum of electronic and thermal Energies -1126.088441 Eh
Sum of electronic and thermal Enthalpies -1126.087497 Eh
Sum of electronic and thermal Free Energies -1126.147633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1038 1.3096 -3.7640 4.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2781 -125.6103 -107.8436 17.1826 -2.5128 5.8452

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