GENERAL INFO

Title: 000152658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 2 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: -915.180250222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6717 -3.6613 -1.1194 6.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2404 -79.5235 -79.3008 -5.7287 1.3069 2.6202

JOB |

Energies

Energy Value Units
SCF Done: -915.180258312 Eh
Zero-point correction 0.199281 Eh
Thermal correction to Energy 0.214152 Eh
Thermal correction to Enthalpy 0.215097 Eh
Thermal correction to Gibbs Free Energy 0.154288 Eh
Sum of electronic and zero-point Energies -914.980977 Eh
Sum of electronic and thermal Energies -914.966106 Eh
Sum of electronic and thermal Enthalpies -914.965162 Eh
Sum of electronic and thermal Free Energies -915.025970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6491 3.8562 0.0424 6.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0684 -78.3308 -80.8373 -5.1823 -3.4831 -2.5397

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