GENERAL INFO

Title: 000121922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92184
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: -912.914948874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9456 -4.1245 -0.0166 4.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2792 -80.3004 -67.9138 0.3601 -7.8620 4.3731

JOB |

Energies

Energy Value Units
SCF Done: -912.914935113 Eh
Zero-point correction 0.168227 Eh
Thermal correction to Energy 0.181683 Eh
Thermal correction to Enthalpy 0.182627 Eh
Thermal correction to Gibbs Free Energy 0.126989 Eh
Sum of electronic and zero-point Energies -912.746708 Eh
Sum of electronic and thermal Energies -912.733252 Eh
Sum of electronic and thermal Enthalpies -912.732308 Eh
Sum of electronic and thermal Free Energies -912.787946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3831 2.2040 -3.5923 4.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5051 -73.8884 -74.1680 8.3595 2.3447 5.5396

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