GENERAL INFO

Title: 000151835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -836.707354027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1111 3.1334 -1.6903 4.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9920 -67.8799 -65.8498 6.6060 0.3020 0.6276

JOB |

Energies

Energy Value Units
SCF Done: -836.707375538 Eh
Zero-point correction 0.155692 Eh
Thermal correction to Energy 0.168374 Eh
Thermal correction to Enthalpy 0.169318 Eh
Thermal correction to Gibbs Free Energy 0.116059 Eh
Sum of electronic and zero-point Energies -836.551683 Eh
Sum of electronic and thermal Energies -836.539001 Eh
Sum of electronic and thermal Enthalpies -836.538057 Eh
Sum of electronic and thermal Free Energies -836.591317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1086 3.2582 -1.4385 4.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5615 -67.8441 -65.5824 6.1539 0.8355 0.0978

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