GENERAL INFO

Title: 000125604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65893
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: -873.557361087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2745 0.5494 0.4973 5.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3807 -67.8539 -70.7831 2.2638 10.2930 2.4248

JOB |

Energies

Energy Value Units
SCF Done: -873.557298241 Eh
Zero-point correction 0.141472 Eh
Thermal correction to Energy 0.152603 Eh
Thermal correction to Enthalpy 0.153547 Eh
Thermal correction to Gibbs Free Energy 0.104570 Eh
Sum of electronic and zero-point Energies -873.415827 Eh
Sum of electronic and thermal Energies -873.404696 Eh
Sum of electronic and thermal Enthalpies -873.403751 Eh
Sum of electronic and thermal Free Energies -873.452728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2787 -0.4622 0.5426 5.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4662 -66.4008 -72.4184 4.1950 -8.7934 -1.6805

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