GENERAL INFO

Title: 000290010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O3S
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: -928.870767388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8450 5.4848 1.5763 10.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3960 -70.6433 -80.4673 -8.2937 -2.1111 0.6217

JOB |

Energies

Energy Value Units
SCF Done: -928.870764246 Eh
Zero-point correction 0.157673 Eh
Thermal correction to Energy 0.170890 Eh
Thermal correction to Enthalpy 0.171834 Eh
Thermal correction to Gibbs Free Energy 0.117645 Eh
Sum of electronic and zero-point Energies -928.713092 Eh
Sum of electronic and thermal Energies -928.699874 Eh
Sum of electronic and thermal Enthalpies -928.698930 Eh
Sum of electronic and thermal Free Energies -928.753119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0558 5.3567 0.3128 10.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3049 -71.6021 -78.3243 7.3451 -1.4562 -5.3008

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