GENERAL INFO

Title: 000015010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 3 S 1
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: -1122.71615758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2817 -2.7497 7.5075 8.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8019 -104.0698 -110.2797 -16.8921 4.1930 3.8830

JOB |

Energies

Energy Value Units
SCF Done: -1122.71614553 Eh
Zero-point correction 0.252135 Eh
Thermal correction to Energy 0.270349 Eh
Thermal correction to Enthalpy 0.271293 Eh
Thermal correction to Gibbs Free Energy 0.203708 Eh
Sum of electronic and zero-point Energies -1122.464011 Eh
Sum of electronic and thermal Energies -1122.445797 Eh
Sum of electronic and thermal Enthalpies -1122.444853 Eh
Sum of electronic and thermal Free Energies -1122.512437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9162 2.9290 7.2140 8.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1757 -102.4777 -108.5765 -16.4975 -3.4077 -1.3038

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