GENERAL INFO

Title: 000100653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 1 O 3 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: -1470.20841665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1802 -4.1078 -2.3961 5.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3151 -116.4363 -110.7318 -8.0597 -0.8908 -2.5639

JOB |

Energies

Energy Value Units
SCF Done: -1470.20837229 Eh
Zero-point correction 0.323009 Eh
Thermal correction to Energy 0.346330 Eh
Thermal correction to Enthalpy 0.347274 Eh
Thermal correction to Gibbs Free Energy 0.265508 Eh
Sum of electronic and zero-point Energies -1469.885363 Eh
Sum of electronic and thermal Energies -1469.862042 Eh
Sum of electronic and thermal Enthalpies -1469.861098 Eh
Sum of electronic and thermal Free Energies -1469.942864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6761 4.3215 2.6269 5.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1813 -118.4607 -110.7595 8.9639 -0.0162 -2.3095

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