GENERAL INFO

Title: 000168175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 4 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: -871.434812732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2847 0.6151 0.0356 1.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7593 -60.3743 -67.3099 -24.1315 -0.0208 -0.0364

JOB |

Energies

Energy Value Units
SCF Done: -871.434806970 Eh
Zero-point correction 0.110574 Eh
Thermal correction to Energy 0.120423 Eh
Thermal correction to Enthalpy 0.121367 Eh
Thermal correction to Gibbs Free Energy 0.074629 Eh
Sum of electronic and zero-point Energies -871.324233 Eh
Sum of electronic and thermal Energies -871.314384 Eh
Sum of electronic and thermal Enthalpies -871.313440 Eh
Sum of electronic and thermal Free Energies -871.360178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2968 -0.5894 -0.0343 1.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2046 -61.3906 -67.3097 23.9343 -0.0356 -0.0467

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