GENERAL INFO

Title: 000005483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -873.775209434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3166 1.7031 -3.9426 4.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8589 -65.6875 -67.0279 7.0581 1.8049 2.6960

JOB |

Energies

Energy Value Units
SCF Done: -873.775218854 Eh
Zero-point correction 0.140787 Eh
Thermal correction to Energy 0.152739 Eh
Thermal correction to Enthalpy 0.153683 Eh
Thermal correction to Gibbs Free Energy 0.100167 Eh
Sum of electronic and zero-point Energies -873.634432 Eh
Sum of electronic and thermal Energies -873.622480 Eh
Sum of electronic and thermal Enthalpies -873.621536 Eh
Sum of electronic and thermal Free Energies -873.675052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4870 1.5779 3.9773 4.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0010 -65.8066 -67.3234 -7.1148 0.1000 -3.7728

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