GENERAL INFO

Title: 000297983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O7S
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: -1776.56715365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2999 -1.9868 5.1827 5.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0711 -179.5500 -182.3874 9.5455 -16.5277 -8.8402

JOB |

Energies

Energy Value Units
SCF Done: -1776.56710653 Eh
Zero-point correction 0.438991 Eh
Thermal correction to Energy 0.468093 Eh
Thermal correction to Enthalpy 0.469037 Eh
Thermal correction to Gibbs Free Energy 0.376764 Eh
Sum of electronic and zero-point Energies -1776.128115 Eh
Sum of electronic and thermal Energies -1776.099014 Eh
Sum of electronic and thermal Enthalpies -1776.098069 Eh
Sum of electronic and thermal Free Energies -1776.190343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4473 2.5891 -4.4503 5.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5738 -183.7539 -185.1043 -7.0204 15.7693 -1.5001

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