GENERAL INFO

Title: 000112024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 5 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: -1539.76982109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3569 -4.8528 2.9164 9.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1136 -113.2540 -104.2030 -16.9309 -10.3301 0.1787

JOB |

Energies

Energy Value Units
SCF Done: -1539.76984279 Eh
Zero-point correction 0.237758 Eh
Thermal correction to Energy 0.256115 Eh
Thermal correction to Enthalpy 0.257059 Eh
Thermal correction to Gibbs Free Energy 0.190651 Eh
Sum of electronic and zero-point Energies -1539.532085 Eh
Sum of electronic and thermal Energies -1539.513728 Eh
Sum of electronic and thermal Enthalpies -1539.512784 Eh
Sum of electronic and thermal Free Energies -1539.579192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5112 3.8237 -3.8923 9.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3067 -109.9122 -105.3225 15.4161 7.1660 2.3133

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