GENERAL INFO

Title: 000123988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 2 S 2
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: -1369.57751040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2547 -5.0957 1.5908 5.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8264 -101.8670 -100.3995 -10.9790 -15.2575 -3.0968

JOB |

Energies

Energy Value Units
SCF Done: -1369.57750118 Eh
Zero-point correction 0.238820 Eh
Thermal correction to Energy 0.257415 Eh
Thermal correction to Enthalpy 0.258359 Eh
Thermal correction to Gibbs Free Energy 0.186267 Eh
Sum of electronic and zero-point Energies -1369.338681 Eh
Sum of electronic and thermal Energies -1369.320086 Eh
Sum of electronic and thermal Enthalpies -1369.319142 Eh
Sum of electronic and thermal Free Energies -1369.391234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2751 5.1174 1.5022 5.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0977 -99.3939 -101.1611 -10.4607 14.7658 3.8317

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