GENERAL INFO

Title: 000073030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1583.45506859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2949 1.1429 8.3369 8.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7448 -147.4873 -166.3475 -1.8075 -6.1585 -13.5355

JOB |

Energies

Energy Value Units
SCF Done: -1583.45495498 Eh
Zero-point correction 0.335455 Eh
Thermal correction to Energy 0.360501 Eh
Thermal correction to Enthalpy 0.361445 Eh
Thermal correction to Gibbs Free Energy 0.281060 Eh
Sum of electronic and zero-point Energies -1583.119500 Eh
Sum of electronic and thermal Energies -1583.094454 Eh
Sum of electronic and thermal Enthalpies -1583.093510 Eh
Sum of electronic and thermal Free Energies -1583.173895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4853 -2.1068 8.0159 8.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8899 -152.1310 -158.8621 3.5750 10.5061 11.4412

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