GENERAL INFO

Title: 000100902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -1049.46772887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8542 -4.2813 -1.2426 6.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1880 -90.8583 -91.8620 10.5085 -2.0580 1.9897

JOB |

Energies

Energy Value Units
SCF Done: -1049.46766175 Eh
Zero-point correction 0.231487 Eh
Thermal correction to Energy 0.249042 Eh
Thermal correction to Enthalpy 0.249987 Eh
Thermal correction to Gibbs Free Energy 0.182524 Eh
Sum of electronic and zero-point Energies -1049.236175 Eh
Sum of electronic and thermal Energies -1049.218619 Eh
Sum of electronic and thermal Enthalpies -1049.217675 Eh
Sum of electronic and thermal Free Energies -1049.285138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8852 4.4058 -0.4047 6.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4676 -89.7603 -92.4981 8.8761 4.2546 -1.0953

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