GENERAL INFO

Title: 000151415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 4 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: -910.644191206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0686 0.0489 -1.3138 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0228 -65.2726 -68.0107 -0.3133 10.0271 0.4299

JOB |

Energies

Energy Value Units
SCF Done: -910.644184207 Eh
Zero-point correction 0.140558 Eh
Thermal correction to Energy 0.151746 Eh
Thermal correction to Enthalpy 0.152690 Eh
Thermal correction to Gibbs Free Energy 0.103437 Eh
Sum of electronic and zero-point Energies -910.503626 Eh
Sum of electronic and thermal Energies -910.492438 Eh
Sum of electronic and thermal Enthalpies -910.491494 Eh
Sum of electronic and thermal Free Energies -910.540747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0125 -0.0213 1.3985 2.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6618 -65.2627 -68.9153 -0.0972 10.1108 -0.0416

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