GENERAL INFO

Title: 000135904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -913.036591495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7304 2.3415 0.8821 3.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0029 -77.0579 -67.8442 -0.2720 8.2236 -7.4225

JOB |

Energies

Energy Value Units
SCF Done: -913.036598251 Eh
Zero-point correction 0.170740 Eh
Thermal correction to Energy 0.184197 Eh
Thermal correction to Enthalpy 0.185141 Eh
Thermal correction to Gibbs Free Energy 0.128131 Eh
Sum of electronic and zero-point Energies -912.865858 Eh
Sum of electronic and thermal Energies -912.852401 Eh
Sum of electronic and thermal Enthalpies -912.851457 Eh
Sum of electronic and thermal Free Energies -912.908468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8171 -1.1755 -2.1384 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7602 -67.6565 -78.1667 5.5155 -7.8492 -5.8315

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