GENERAL INFO

Title: 000209092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -1389.51027212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4799 1.0693 -0.3766 1.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6671 -100.2791 -103.4956 10.6251 9.3730 -2.5000

JOB |

Energies

Energy Value Units
SCF Done: -1389.51022285 Eh
Zero-point correction 0.227693 Eh
Thermal correction to Energy 0.246064 Eh
Thermal correction to Enthalpy 0.247008 Eh
Thermal correction to Gibbs Free Energy 0.175544 Eh
Sum of electronic and zero-point Energies -1389.282530 Eh
Sum of electronic and thermal Energies -1389.264159 Eh
Sum of electronic and thermal Enthalpies -1389.263215 Eh
Sum of electronic and thermal Free Energies -1389.334679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3973 1.1648 0.0124 1.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2147 -97.2808 -103.5904 -7.9350 13.0813 -0.1682

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