GENERAL INFO

Title: 000073013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45365
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: -1583.46515072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1681 -1.6698 6.7945 6.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2611 -165.5638 -164.3955 -4.6591 -5.3537 26.6868

JOB |

Energies

Energy Value Units
SCF Done: -1583.46504657 Eh
Zero-point correction 0.335219 Eh
Thermal correction to Energy 0.360574 Eh
Thermal correction to Enthalpy 0.361518 Eh
Thermal correction to Gibbs Free Energy 0.279435 Eh
Sum of electronic and zero-point Energies -1583.129827 Eh
Sum of electronic and thermal Energies -1583.104472 Eh
Sum of electronic and thermal Enthalpies -1583.103528 Eh
Sum of electronic and thermal Free Energies -1583.185611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3911 1.5570 6.6798 6.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8888 -159.2584 -161.0372 -12.6653 -5.9399 -24.9167

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