GENERAL INFO

Title: 000075283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 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: -719.911664373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0014 -6.5051 0.0020 7.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3173 -48.7703 -54.9533 2.9623 -0.0003 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -719.911654243 Eh
Zero-point correction 0.078548 Eh
Thermal correction to Energy 0.086662 Eh
Thermal correction to Enthalpy 0.087606 Eh
Thermal correction to Gibbs Free Energy 0.045840 Eh
Sum of electronic and zero-point Energies -719.833106 Eh
Sum of electronic and thermal Energies -719.824993 Eh
Sum of electronic and thermal Enthalpies -719.824048 Eh
Sum of electronic and thermal Free Energies -719.865814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7721 6.6407 -0.0005 7.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5560 -48.3587 -54.9533 1.1341 -0.0002 -0.0008

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