GENERAL INFO

Title: 000078379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1426.39434147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 1.4319 1.2190 1.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1194 -116.5490 -107.1187 -9.0817 8.0037 -2.3794

JOB |

Energies

Energy Value Units
SCF Done: -1426.39430287 Eh
Zero-point correction 0.213772 Eh
Thermal correction to Energy 0.230265 Eh
Thermal correction to Enthalpy 0.231209 Eh
Thermal correction to Gibbs Free Energy 0.164801 Eh
Sum of electronic and zero-point Energies -1426.180530 Eh
Sum of electronic and thermal Energies -1426.164038 Eh
Sum of electronic and thermal Enthalpies -1426.163094 Eh
Sum of electronic and thermal Free Energies -1426.229501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 -1.4147 -1.2387 1.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6516 -114.9907 -107.4452 9.8474 -7.8739 -2.3524

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