GENERAL INFO

Title: 000071945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 O 2 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: -776.402980403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6049 2.0163 -3.3189 6.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6889 -51.5226 -57.6675 -2.4384 -2.8078 1.2889

JOB |

Energies

Energy Value Units
SCF Done: -776.402989270 Eh
Zero-point correction 0.122281 Eh
Thermal correction to Energy 0.130795 Eh
Thermal correction to Enthalpy 0.131739 Eh
Thermal correction to Gibbs Free Energy 0.089539 Eh
Sum of electronic and zero-point Energies -776.280708 Eh
Sum of electronic and thermal Energies -776.272194 Eh
Sum of electronic and thermal Enthalpies -776.271250 Eh
Sum of electronic and thermal Free Energies -776.313450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6498 1.8846 -3.3199 6.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1514 -51.3662 -57.7774 -1.9058 -3.2284 1.1974

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