GENERAL INFO

Title: 000056647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 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: -1520.84774727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9059 1.2016 -0.0596 5.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8973 -125.6905 -114.0249 5.1029 1.8382 -4.1139

JOB |

Energies

Energy Value Units
SCF Done: -1520.84774953 Eh
Zero-point correction 0.254761 Eh
Thermal correction to Energy 0.274247 Eh
Thermal correction to Enthalpy 0.275192 Eh
Thermal correction to Gibbs Free Energy 0.203253 Eh
Sum of electronic and zero-point Energies -1520.592988 Eh
Sum of electronic and thermal Energies -1520.573502 Eh
Sum of electronic and thermal Enthalpies -1520.572558 Eh
Sum of electronic and thermal Free Energies -1520.644497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9252 1.1042 -0.1987 5.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9582 -126.1887 -113.7243 4.0625 1.0881 -3.7500

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