GENERAL INFO

Title: 000294069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H9NO4S
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: -872.588342134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3573 1.9599 0.6559 6.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1845 -60.8748 -63.7784 2.9878 -2.8413 3.2355

JOB |

Energies

Energy Value Units
SCF Done: -872.588323293 Eh
Zero-point correction 0.132288 Eh
Thermal correction to Energy 0.144892 Eh
Thermal correction to Enthalpy 0.145836 Eh
Thermal correction to Gibbs Free Energy 0.091929 Eh
Sum of electronic and zero-point Energies -872.456036 Eh
Sum of electronic and thermal Energies -872.443431 Eh
Sum of electronic and thermal Enthalpies -872.442487 Eh
Sum of electronic and thermal Free Energies -872.496394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3552 1.9932 -0.5708 6.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0654 -60.4066 -64.0825 -3.5129 -2.5930 -3.1818

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