GENERAL INFO

Title: 000027161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 5 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: -1161.26949904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1065 -0.1229 4.0967 5.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8670 -105.6570 -102.8943 -22.5123 18.2682 0.2857

JOB |

Energies

Energy Value Units
SCF Done: -1161.26948635 Eh
Zero-point correction 0.204837 Eh
Thermal correction to Energy 0.222232 Eh
Thermal correction to Enthalpy 0.223176 Eh
Thermal correction to Gibbs Free Energy 0.158040 Eh
Sum of electronic and zero-point Energies -1161.064649 Eh
Sum of electronic and thermal Energies -1161.047254 Eh
Sum of electronic and thermal Enthalpies -1161.046310 Eh
Sum of electronic and thermal Free Energies -1161.111446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1111 -0.1233 4.0922 5.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5784 -105.6862 -102.6430 -21.2585 -18.3655 -0.3504

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