GENERAL INFO

Title: 000211637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3S2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1427.57065723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4148 3.1899 0.0518 4.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7391 -113.8253 -106.2133 -15.6996 8.7240 0.4074

JOB |

Energies

Energy Value Units
SCF Done: -1427.57063117 Eh
Zero-point correction 0.234411 Eh
Thermal correction to Energy 0.251206 Eh
Thermal correction to Enthalpy 0.252150 Eh
Thermal correction to Gibbs Free Energy 0.188367 Eh
Sum of electronic and zero-point Energies -1427.336221 Eh
Sum of electronic and thermal Energies -1427.319426 Eh
Sum of electronic and thermal Enthalpies -1427.318481 Eh
Sum of electronic and thermal Free Energies -1427.382264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8534 2.7409 0.5969 4.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3002 -108.2701 -106.4631 -16.2835 5.7879 -1.5744

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