GENERAL INFO

Title: 000130211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66740
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: -952.285310011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4570 -1.9247 -3.3834 4.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5452 -80.4690 -79.4009 4.1699 -2.0737 3.0731

JOB |

Energies

Energy Value Units
SCF Done: -952.285300643 Eh
Zero-point correction 0.196614 Eh
Thermal correction to Energy 0.211208 Eh
Thermal correction to Enthalpy 0.212153 Eh
Thermal correction to Gibbs Free Energy 0.153153 Eh
Sum of electronic and zero-point Energies -952.088686 Eh
Sum of electronic and thermal Energies -952.074092 Eh
Sum of electronic and thermal Enthalpies -952.073148 Eh
Sum of electronic and thermal Free Energies -952.132148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5544 -1.7931 -3.4125 4.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3540 -79.4451 -79.9575 3.3261 -2.5025 3.6562

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