GENERAL INFO

Title: 000276739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174512
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: -890.781478403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3291 0.0792 -2.8856 3.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8356 -65.2693 -67.3567 -0.4990 13.5288 0.3848

JOB |

Energies

Energy Value Units
SCF Done: -890.781506199 Eh
Zero-point correction 0.153348 Eh
Thermal correction to Energy 0.164579 Eh
Thermal correction to Enthalpy 0.165523 Eh
Thermal correction to Gibbs Free Energy 0.116431 Eh
Sum of electronic and zero-point Energies -890.628158 Eh
Sum of electronic and thermal Energies -890.616927 Eh
Sum of electronic and thermal Enthalpies -890.615983 Eh
Sum of electronic and thermal Free Energies -890.665075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1539 -0.0096 2.9609 3.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8000 -65.2506 -69.1564 -0.0273 13.4735 -0.0175

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