GENERAL INFO

Title: 000070223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47272
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: -833.337346016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9519 0.6816 -1.1309 6.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4893 -55.1398 -57.7856 7.7537 -1.9323 -2.1536

JOB |

Energies

Energy Value Units
SCF Done: -833.337337675 Eh
Zero-point correction 0.104354 Eh
Thermal correction to Energy 0.115522 Eh
Thermal correction to Enthalpy 0.116466 Eh
Thermal correction to Gibbs Free Energy 0.066707 Eh
Sum of electronic and zero-point Energies -833.232984 Eh
Sum of electronic and thermal Energies -833.221816 Eh
Sum of electronic and thermal Enthalpies -833.220871 Eh
Sum of electronic and thermal Free Energies -833.270631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0556 0.3069 -0.6351 6.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2175 -53.9850 -57.6614 7.1474 -1.1684 -2.7746

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