GENERAL INFO

Title: 000285384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4S
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: -1318.02258893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3850 -4.9192 -2.8815 6.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8656 -120.3790 -136.9956 15.8943 13.1832 -11.8584

JOB |

Energies

Energy Value Units
SCF Done: -1318.02255434 Eh
Zero-point correction 0.302782 Eh
Thermal correction to Energy 0.324664 Eh
Thermal correction to Enthalpy 0.325608 Eh
Thermal correction to Gibbs Free Energy 0.245983 Eh
Sum of electronic and zero-point Energies -1317.719773 Eh
Sum of electronic and thermal Energies -1317.697891 Eh
Sum of electronic and thermal Enthalpies -1317.696946 Eh
Sum of electronic and thermal Free Energies -1317.776571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0251 5.4439 -2.1111 6.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8527 -121.7521 -132.1522 17.6815 -11.4609 12.3197

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