GENERAL INFO

Title: 000188497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 4 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: -1086.14892015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0097 -2.2562 4.7445 5.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3167 -98.1856 -104.4066 -6.4110 -15.9876 -0.1156

JOB |

Energies

Energy Value Units
SCF Done: -1086.14892465 Eh
Zero-point correction 0.202424 Eh
Thermal correction to Energy 0.218465 Eh
Thermal correction to Enthalpy 0.219409 Eh
Thermal correction to Gibbs Free Energy 0.156595 Eh
Sum of electronic and zero-point Energies -1085.946500 Eh
Sum of electronic and thermal Energies -1085.930460 Eh
Sum of electronic and thermal Enthalpies -1085.929516 Eh
Sum of electronic and thermal Free Energies -1085.992330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9739 -3.0263 4.3027 5.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4154 -98.3810 -104.3835 -4.3101 -15.5600 0.7407

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