GENERAL INFO

Title: 000025810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 3 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: -928.813459072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1024 0.4395 2.7333 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5276 -65.6114 -77.6498 11.9819 3.1882 -4.6605

JOB |

Energies

Energy Value Units
SCF Done: -928.813417229 Eh
Zero-point correction 0.156963 Eh
Thermal correction to Energy 0.169454 Eh
Thermal correction to Enthalpy 0.170398 Eh
Thermal correction to Gibbs Free Energy 0.116378 Eh
Sum of electronic and zero-point Energies -928.656454 Eh
Sum of electronic and thermal Energies -928.643964 Eh
Sum of electronic and thermal Enthalpies -928.643020 Eh
Sum of electronic and thermal Free Energies -928.697040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0079 0.7766 -2.7644 4.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3985 -69.3169 -74.9557 -14.9718 -0.1609 5.8648

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