GENERAL INFO

Title: 000230267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NOS2
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: -1392.61141757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4772 2.1797 -1.0028 2.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3229 -106.7251 -109.8349 -14.1351 1.3898 -1.2055

JOB |

Energies

Energy Value Units
SCF Done: -1392.61142310 Eh
Zero-point correction 0.265491 Eh
Thermal correction to Energy 0.283959 Eh
Thermal correction to Enthalpy 0.284903 Eh
Thermal correction to Gibbs Free Energy 0.215194 Eh
Sum of electronic and zero-point Energies -1392.345932 Eh
Sum of electronic and thermal Energies -1392.327464 Eh
Sum of electronic and thermal Enthalpies -1392.326520 Eh
Sum of electronic and thermal Free Energies -1392.396229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4530 -1.6792 1.7355 2.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3803 -108.9338 -107.0008 11.3594 -6.5729 -2.6959

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