GENERAL INFO

Title: 000029649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -834.518164915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 -2.1260 -3.2193 3.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1910 -61.2228 -56.7614 3.8286 -2.4181 3.5648

JOB |

Energies

Energy Value Units
SCF Done: -834.518171194 Eh
Zero-point correction 0.113543 Eh
Thermal correction to Energy 0.123664 Eh
Thermal correction to Enthalpy 0.124608 Eh
Thermal correction to Gibbs Free Energy 0.076905 Eh
Sum of electronic and zero-point Energies -834.404628 Eh
Sum of electronic and thermal Energies -834.394507 Eh
Sum of electronic and thermal Enthalpies -834.393563 Eh
Sum of electronic and thermal Free Energies -834.441266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8308 -1.9074 -3.3300 3.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3958 -60.4975 -56.8831 4.2014 -2.2182 4.0603

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