GENERAL INFO

Title: 000079349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -833.332556021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0752 -0.0815 -1.5266 1.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1156 -57.2553 -58.4334 1.8744 -4.1932 0.8327

JOB |

Energies

Energy Value Units
SCF Done: -833.332576967 Eh
Zero-point correction 0.104783 Eh
Thermal correction to Energy 0.115409 Eh
Thermal correction to Enthalpy 0.116353 Eh
Thermal correction to Gibbs Free Energy 0.067731 Eh
Sum of electronic and zero-point Energies -833.227794 Eh
Sum of electronic and thermal Energies -833.217168 Eh
Sum of electronic and thermal Enthalpies -833.216224 Eh
Sum of electronic and thermal Free Energies -833.264845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2363 1.5102 -0.0832 1.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8490 -57.5179 -57.4903 5.0860 1.5194 -1.4206

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