GENERAL INFO

Title: 000043598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 2 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: -1015.66452506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3478 0.7206 -2.8599 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5009 -97.7451 -95.7661 1.4743 6.7365 4.5966

JOB |

Energies

Energy Value Units
SCF Done: -1015.66449505 Eh
Zero-point correction 0.271801 Eh
Thermal correction to Energy 0.289749 Eh
Thermal correction to Enthalpy 0.290693 Eh
Thermal correction to Gibbs Free Energy 0.223441 Eh
Sum of electronic and zero-point Energies -1015.392694 Eh
Sum of electronic and thermal Energies -1015.374746 Eh
Sum of electronic and thermal Enthalpies -1015.373802 Eh
Sum of electronic and thermal Free Energies -1015.441054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7119 -0.3176 -2.7358 3.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1773 -94.7609 -97.4170 3.3191 4.6190 4.3647

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