GENERAL INFO

Title: 000181273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3 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: -1050.36484501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2776 1.5739 0.5570 2.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9320 -88.6101 -95.7276 4.2429 -6.8571 3.6516

JOB |

Energies

Energy Value Units
SCF Done: -1050.36484292 Eh
Zero-point correction 0.228293 Eh
Thermal correction to Energy 0.244101 Eh
Thermal correction to Enthalpy 0.245045 Eh
Thermal correction to Gibbs Free Energy 0.182463 Eh
Sum of electronic and zero-point Energies -1050.136550 Eh
Sum of electronic and thermal Energies -1050.120742 Eh
Sum of electronic and thermal Enthalpies -1050.119797 Eh
Sum of electronic and thermal Free Energies -1050.182380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1382 1.8130 -0.3413 2.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6837 -88.8686 -96.7076 -3.7520 -7.1946 -3.8846

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