GENERAL INFO

Title: 000181737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 1 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: -646.160908835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0475 -1.6604 0.3579 3.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0341 -47.7358 -45.3048 -1.1396 -0.4418 0.2901

JOB |

Energies

Energy Value Units
SCF Done: -646.160898368 Eh
Zero-point correction 0.098952 Eh
Thermal correction to Energy 0.106092 Eh
Thermal correction to Enthalpy 0.107036 Eh
Thermal correction to Gibbs Free Energy 0.067636 Eh
Sum of electronic and zero-point Energies -646.061946 Eh
Sum of electronic and thermal Energies -646.054807 Eh
Sum of electronic and thermal Enthalpies -646.053862 Eh
Sum of electronic and thermal Free Energies -646.093263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2817 -2.6392 -0.0086 3.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2579 -47.8567 -45.3113 -2.7974 0.0322 -0.0076

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