GENERAL INFO

Title: 000048546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1121.74017521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2989 1.0810 -2.2117 2.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0939 -105.0983 -110.9182 6.0945 0.0945 -2.4504

JOB |

Energies

Energy Value Units
SCF Done: -1121.74014151 Eh
Zero-point correction 0.232731 Eh
Thermal correction to Energy 0.250106 Eh
Thermal correction to Enthalpy 0.251050 Eh
Thermal correction to Gibbs Free Energy 0.185536 Eh
Sum of electronic and zero-point Energies -1121.507410 Eh
Sum of electronic and thermal Energies -1121.490036 Eh
Sum of electronic and thermal Enthalpies -1121.489092 Eh
Sum of electronic and thermal Free Energies -1121.554605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1297 -1.3176 2.0963 2.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1685 -108.0821 -110.6539 -3.0192 0.4793 -1.7267

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