GENERAL INFO

Title: 000227321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4S
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: -1277.61639285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2072 -2.2223 6.4431 6.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5657 -112.3763 -137.7697 3.8566 1.2936 6.8483

JOB |

Energies

Energy Value Units
SCF Done: -1277.61640276 Eh
Zero-point correction 0.252121 Eh
Thermal correction to Energy 0.270380 Eh
Thermal correction to Enthalpy 0.271324 Eh
Thermal correction to Gibbs Free Energy 0.204379 Eh
Sum of electronic and zero-point Energies -1277.364281 Eh
Sum of electronic and thermal Energies -1277.346023 Eh
Sum of electronic and thermal Enthalpies -1277.345079 Eh
Sum of electronic and thermal Free Energies -1277.412024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3551 1.1273 -6.6933 6.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2136 -112.4634 -137.3419 -3.3775 0.1155 6.2150

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