GENERAL INFO

Title: 000033507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1368.39803743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0335 -4.6948 -1.8690 5.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7950 -95.8824 -102.6311 -8.7871 -2.3577 1.9350

JOB |

Energies

Energy Value Units
SCF Done: -1368.39801073 Eh
Zero-point correction 0.216763 Eh
Thermal correction to Energy 0.233755 Eh
Thermal correction to Enthalpy 0.234699 Eh
Thermal correction to Gibbs Free Energy 0.169952 Eh
Sum of electronic and zero-point Energies -1368.181247 Eh
Sum of electronic and thermal Energies -1368.164256 Eh
Sum of electronic and thermal Enthalpies -1368.163311 Eh
Sum of electronic and thermal Free Energies -1368.228059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8341 -4.4876 2.4829 5.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4791 -96.1148 -101.8392 8.9049 -4.4265 -3.0460

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