GENERAL INFO

Title: 000092851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -721.301146702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5382 1.7797 1.6152 2.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3519 -43.3620 -51.1162 7.6796 1.2549 -2.6695

JOB |

Energies

Energy Value Units
SCF Done: -721.301165621 Eh
Zero-point correction 0.103385 Eh
Thermal correction to Energy 0.112254 Eh
Thermal correction to Enthalpy 0.113198 Eh
Thermal correction to Gibbs Free Energy 0.069036 Eh
Sum of electronic and zero-point Energies -721.197781 Eh
Sum of electronic and thermal Energies -721.188912 Eh
Sum of electronic and thermal Enthalpies -721.187968 Eh
Sum of electronic and thermal Free Energies -721.232130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0646 1.7384 -1.7431 2.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0823 -39.0549 -51.6690 -1.4675 1.9864 1.3339

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