GENERAL INFO

Title: 000193401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 4 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: -1480.68136102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1087 0.2016 -3.5303 4.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2175 -104.7998 -98.5373 8.5531 -3.1932 1.8379

JOB |

Energies

Energy Value Units
SCF Done: -1480.68137064 Eh
Zero-point correction 0.220624 Eh
Thermal correction to Energy 0.239486 Eh
Thermal correction to Enthalpy 0.240430 Eh
Thermal correction to Gibbs Free Energy 0.169146 Eh
Sum of electronic and zero-point Energies -1480.460747 Eh
Sum of electronic and thermal Energies -1480.441885 Eh
Sum of electronic and thermal Enthalpies -1480.440940 Eh
Sum of electronic and thermal Free Energies -1480.512225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9799 -3.4159 1.1679 4.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0527 -97.9012 -105.6599 1.1658 -9.2136 0.3455

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