GENERAL INFO

Title: 000070464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47058
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: -1369.66735847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0300 0.0927 -0.0092 0.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0076 -104.7127 -103.8833 0.3470 33.0875 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -1369.66736373 Eh
Zero-point correction 0.241394 Eh
Thermal correction to Energy 0.259821 Eh
Thermal correction to Enthalpy 0.260765 Eh
Thermal correction to Gibbs Free Energy 0.190094 Eh
Sum of electronic and zero-point Energies -1369.425970 Eh
Sum of electronic and thermal Energies -1369.407543 Eh
Sum of electronic and thermal Enthalpies -1369.406598 Eh
Sum of electronic and thermal Free Energies -1369.477270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0304 -0.0933 -0.0052 0.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9747 -104.6446 -101.9175 -0.7451 -33.6384 0.0567

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