GENERAL INFO

Title: 000290069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O4S
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: -1510.70274919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4891 -3.2945 -5.2751 7.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3116 -149.5336 -167.7867 -12.2033 -2.5075 -4.5940

JOB |

Energies

Energy Value Units
SCF Done: -1510.70283435 Eh
Zero-point correction 0.378556 Eh
Thermal correction to Energy 0.402816 Eh
Thermal correction to Enthalpy 0.403761 Eh
Thermal correction to Gibbs Free Energy 0.322113 Eh
Sum of electronic and zero-point Energies -1510.324278 Eh
Sum of electronic and thermal Energies -1510.300018 Eh
Sum of electronic and thermal Enthalpies -1510.299074 Eh
Sum of electronic and thermal Free Energies -1510.380721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6915 1.2176 4.9958 7.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8059 -158.3532 -166.5520 3.5465 -1.2599 -5.1048

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