GENERAL INFO

Title: 000112773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 S 3
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: -1617.31629228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9558 0.3055 3.8077 4.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6285 -107.8026 -107.4278 6.3695 6.2664 -2.5499

JOB |

Energies

Energy Value Units
SCF Done: -1617.31633846 Eh
Zero-point correction 0.234396 Eh
Thermal correction to Energy 0.251666 Eh
Thermal correction to Enthalpy 0.252610 Eh
Thermal correction to Gibbs Free Energy 0.187442 Eh
Sum of electronic and zero-point Energies -1617.081943 Eh
Sum of electronic and thermal Energies -1617.064673 Eh
Sum of electronic and thermal Enthalpies -1617.063728 Eh
Sum of electronic and thermal Free Energies -1617.128896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3076 0.7721 3.5351 4.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7929 -107.3217 -103.8590 8.4428 6.7278 -0.2888

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