GENERAL INFO

Title: 000147382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 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: -952.289696043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3214 1.3995 3.1175 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6998 -80.9588 -77.6641 1.1236 8.3590 1.9126

JOB |

Energies

Energy Value Units
SCF Done: -952.289702675 Eh
Zero-point correction 0.198447 Eh
Thermal correction to Energy 0.213423 Eh
Thermal correction to Enthalpy 0.214367 Eh
Thermal correction to Gibbs Free Energy 0.153770 Eh
Sum of electronic and zero-point Energies -952.091255 Eh
Sum of electronic and thermal Energies -952.076280 Eh
Sum of electronic and thermal Enthalpies -952.075335 Eh
Sum of electronic and thermal Free Energies -952.135932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3422 1.5417 -3.0406 3.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0515 -79.3244 -79.0602 -2.0382 8.8618 -3.6207

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