GENERAL INFO

Title: 000250253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N2O3S
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: -890.860040302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7909 1.8580 1.5794 9.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2153 -66.2076 -68.7464 9.5403 -4.4178 -6.4069

JOB |

Energies

Energy Value Units
SCF Done: -890.860036728 Eh
Zero-point correction 0.152602 Eh
Thermal correction to Energy 0.165238 Eh
Thermal correction to Enthalpy 0.166182 Eh
Thermal correction to Gibbs Free Energy 0.113224 Eh
Sum of electronic and zero-point Energies -890.707435 Eh
Sum of electronic and thermal Energies -890.694799 Eh
Sum of electronic and thermal Enthalpies -890.693855 Eh
Sum of electronic and thermal Free Energies -890.746813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6381 -1.1214 -2.7124 9.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7722 -59.1494 -75.0451 -10.5098 -2.1040 0.7118

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