GENERAL INFO

Title: 000086245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 3 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: -1165.60060446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3088 -4.4979 -1.4504 4.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4909 -114.5668 -121.5557 -0.0080 -3.0182 -6.3120

JOB |

Energies

Energy Value Units
SCF Done: -1165.60058428 Eh
Zero-point correction 0.265298 Eh
Thermal correction to Energy 0.283852 Eh
Thermal correction to Enthalpy 0.284796 Eh
Thermal correction to Gibbs Free Energy 0.218022 Eh
Sum of electronic and zero-point Energies -1165.335287 Eh
Sum of electronic and thermal Energies -1165.316732 Eh
Sum of electronic and thermal Enthalpies -1165.315788 Eh
Sum of electronic and thermal Free Energies -1165.382562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0664 4.1445 -1.6140 4.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7736 -111.7451 -122.1009 -1.7586 3.7479 5.1706

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