GENERAL INFO

Title: 000007648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4228
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: -1369.56248056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.7114 0.0259 0.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4335 -100.8398 -104.5609 0.1268 3.0152 -0.1147

JOB |

Energies

Energy Value Units
SCF Done: -1369.56252679 Eh
Zero-point correction 0.244966 Eh
Thermal correction to Energy 0.259138 Eh
Thermal correction to Enthalpy 0.260082 Eh
Thermal correction to Gibbs Free Energy 0.202703 Eh
Sum of electronic and zero-point Energies -1369.317561 Eh
Sum of electronic and thermal Energies -1369.303389 Eh
Sum of electronic and thermal Enthalpies -1369.302445 Eh
Sum of electronic and thermal Free Energies -1369.359824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.7122 -0.0007 0.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1609 -100.5942 -103.8365 0.0179 -3.8057 -0.0366

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